methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate

C21H23N5O3S2 — CID 24965618

IUPACmethyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(C(=O)Nc2ccccc2N2CCC(N)CC2)cs1
InChIInChI=1S/C21H23N5O3S2/c1-29-20(28)18-15(8-11-30-18)24-21-25-16(12-31-21)19(27)23-14-4-2-3-5-17(14)26-9-6-13(22)7-10-26/h2-5,8,11-13H,6-7,9-10,22H2,1H3,(H,23,27)(H,24,25)
InChIKeyUGSCXYFQLKINTB-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.91
Rot. Bonds6

About methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate

methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate (PubChem CID 24965618) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
PubChem CID24965618
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Namemethyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(C(=O)Nc2ccccc2N2CCC(N)CC2)cs1
InChIInChI=1S/C21H23N5O3S2/c1-29-20(28)18-15(8-11-30-18)24-21-25-16(12-31-21)19(27)23-14-4-2-3-5-17(14)26-9-6-13(22)7-10-26/h2-5,8,11-13H,6-7,9-10,22H2,1H3,(H,23,27)(H,24,25)
InChIKeyUGSCXYFQLKINTB-UHFFFAOYSA-N
XLogP3.91
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
CID 24965268
tert-butyl 4-[2-[[2-[(2-methoxycarbonylthiophen-3-yl)amino]-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 59222348
3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
CID 24965270
4-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-3-carboxylic acid
CID 24967759
3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
CID 59222370
2-(cyclohexylmethylamino)-N-[2-(4-hydroxypiperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 143665693
N-[2-(3-aminoazetidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098037
N-[2-[(3S)-3-aminopiperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098465
N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-[(3R)-3-aminopyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 71053466
N-[2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 78007893
methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 43556558
N-[2-[4-(2-hydroxy-2-methylhydrazinyl)azocan-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 126662024

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate (CID 24965618) is methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(C(=O)Nc2ccccc2N2CCC(N)CC2)cs1.
What is the InChIKey of methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate?
The InChIKey is UGSCXYFQLKINTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-29-20(28)18-15(8-11-30-18)24-21-25-16(12-31-21)19(27)23-14-4-2-3-5-17(14)26-9-6-13(22)7-10-26/h2-5,8,11-13H,6-7,9-10,22H2,1H3,(H,23,27)(H,24,25).
What are the key properties of methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate?
methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 24965618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).