cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid

C42H62N8O3S2 — CID 157053827

IUPACcyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)NC2CCCCC2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1.NC1CCCCC1
InChIInChI=1S/C21H30N4OS.C15H19N3O2S.C6H13N/c1-16-12-19(20(26)22-17-8-4-2-5-9-17)25(13-16)14-18-15-27-21(23-18)24-10-6-3-7-11-24;1-11-7-13(14(19)20)18(8-11)9-12-10-21-15(16-12)17-5-3-2-4-6-17;7-6-4-2-1-3-5-6/h12-13,15,17H,2-11,14H2,1H3,(H,22,26);7-8,10H,2-6,9H2,1H3,(H,19,20);6H,1-5,7H2
InChIKeyAANAQRPPTMZHAC-UHFFFAOYSA-N
MW791.14 g/mol
LogP8.62
Rot. Bonds9

About cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid

cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 157053827) has the molecular formula C42H62N8O3S2 and a molecular weight of 791.14 g/mol. Its IUPAC name is cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Namecyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID157053827
Molecular FormulaC42H62N8O3S2
Molecular Weight791.14 g/mol
Exact Mass790.44
IUPAC Namecyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)NC2CCCCC2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1.NC1CCCCC1
InChIInChI=1S/C21H30N4OS.C15H19N3O2S.C6H13N/c1-16-12-19(20(26)22-17-8-4-2-5-9-17)25(13-16)14-18-15-27-21(23-18)24-10-6-3-7-11-24;1-11-7-13(14(19)20)18(8-11)9-12-10-21-15(16-12)17-5-3-2-4-6-17;7-6-4-2-1-3-5-6/h12-13,15,17H,2-11,14H2,1H3,(H,22,26);7-8,10H,2-6,9H2,1H3,(H,19,20);6H,1-5,7H2
InChIKeyAANAQRPPTMZHAC-UHFFFAOYSA-N
XLogP8.62
TPSA134.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.14
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[[4-Methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid
CID 142463507
Preparation of N-(6-iodopyridin-3-yl)-4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamide
CID 142463573
4-[[[2-[5-[4-[[(1S)-1-[4-[[1-[4-[(2-amino-2-oxoethyl)carbamoyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-5-methyl-1,3-thiazol-2-yl]-3-(methylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-formylamino]methyl]pyridine-2-carboxylic acid
CID 124201209
4-[[[2-[(18S,35S)-35-benzyl-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-cyclohexyloxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 124201235
5-[[[2-[5-[4-[[(1S)-1-[4-[[4-[(2-amino-2-oxoethyl)carbamoyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]methylcarbamoyl]-5-methyl-1,3-thiazol-2-yl]-3-(methylamino)-3-oxopropyl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-cyclohexyloxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 124201316
5-[[[2-[5-[4-[[4-[[1-[4-[(2-Amino-2-oxoethyl)carbamoyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-5-methyl-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazol-4-yl]-formylamino]methyl]pyridine-2-carboxylic acid
CID 124201415
4-Methyl-1-[[2-(2-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxylic acid
CID 142463490
N-[4-[(E)-2-[6-methyl-5-[4-[[2-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]pyridin-1-ium-1-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-1,3-thiazol-2-yl]-1-(3-pyridin-4-ylpropyl)pyrrole-2-carboxamide
CID 154694980
5-amino-1,3-dihydroindol-2-one;4-methyl-N-(2-oxo-1,3-dihydroindol-5-yl)-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid
CID 157112185
N-(4-iodophenyl)-4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carboxamide;4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 157176130
1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-N-(4-iodophenyl)-4-methylpyrrole-2-carboxamide;4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
CID 157228519
ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol
CID 157235870

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid (CID 157053827) is cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is Cc1cc(C(=O)NC2CCCCC2)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)O)n(Cc2csc(N3CCCCC3)n2)c1.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is AANAQRPPTMZHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.C15H19N3O2S.C6H13N/c1-16-12-19(20(26)22-17-8-4-2-5-9-17)25(13-16)14-18-15-27-21(23-18)24-10-6-3-7-11-24;1-11-7-13(14(19)20)18(8-11)9-12-10-21-15(16-12)17-5-3-2-4-6-17;7-6-4-2-1-3-5-6/h12-13,15,17H,2-11,14H2,1H3,(H,22,26);7-8,10H,2-6,9H2,1H3,(H,19,20);6H,1-5,7H2.
What are the key properties of cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid?
cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 791.14 g/mol, XLogP of 8.62, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;N-cyclohexyl-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 157053827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).