N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide

C27H30N4O4S2 — CID 67486874

IUPACN-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide
SMILESCc1ccsc1S(=O)(=O)Nc1cccc2cc(C(=O)NCC3(O)CCN(Cc4ccccc4)CC3)[nH]c12
InChIInChI=1S/C27H30N4O4S2/c1-19-10-15-36-26(19)37(34,35)30-22-9-5-8-21-16-23(29-24(21)22)25(32)28-18-27(33)11-13-31(14-12-27)17-20-6-3-2-4-7-20/h2-10,15-16,29-30,33H,11-14,17-18H2,1H3,(H,28,32)
InChIKeySJLRTFGVFIQCRG-UHFFFAOYSA-N
MW538.70 g/mol
LogP4.10
Rot. Bonds8

About N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide

N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide (PubChem CID 67486874) has the molecular formula C27H30N4O4S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide
PubChem CID67486874
Molecular FormulaC27H30N4O4S2
Molecular Weight538.70 g/mol
Exact Mass538.17
IUPAC NameN-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide
SMILESCc1ccsc1S(=O)(=O)Nc1cccc2cc(C(=O)NCC3(O)CCN(Cc4ccccc4)CC3)[nH]c12
InChIInChI=1S/C27H30N4O4S2/c1-19-10-15-36-26(19)37(34,35)30-22-9-5-8-21-16-23(29-24(21)22)25(32)28-18-27(33)11-13-31(14-12-27)17-20-6-3-2-4-7-20/h2-10,15-16,29-30,33H,11-14,17-18H2,1H3,(H,28,32)
InChIKeySJLRTFGVFIQCRG-UHFFFAOYSA-N
XLogP4.10
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid
CID 67486980
1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 67487153
1-benzyl-4-(3-methylanilino)piperidine-4-carboxylic acid
CID 21193445
7-[(4-methyl-1,3-thiazol-2-yl)sulfonylamino]-1H-indole-2-carboxamide
CID 67486748
2-[2-[7-[(3-ethylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
CID 67487385
(1-benzyl-4-methylpiperidin-4-yl)methylcarbamic acid
CID 71268606
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768
2-(4-benzylpiperazin-1-yl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 111445977
4-chloro-3-[(2-methylphenyl)sulfamoyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767219
N-[[4-hydroxy-1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
CID 165352141
N-[[1-[(3-fluorophenyl)methyl]-3-hydroxypyrrolidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
CID 167875878
7-chloro-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 108791679

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide?
The IUPAC name of N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide (CID 67486874) is N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide is Cc1ccsc1S(=O)(=O)Nc1cccc2cc(C(=O)NCC3(O)CCN(Cc4ccccc4)CC3)[nH]c12.
What is the InChIKey of N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide?
The InChIKey is SJLRTFGVFIQCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S2/c1-19-10-15-36-26(19)37(34,35)30-22-9-5-8-21-16-23(29-24(21)22)25(32)28-18-27(33)11-13-31(14-12-27)17-20-6-3-2-4-7-20/h2-10,15-16,29-30,33H,11-14,17-18H2,1H3,(H,28,32).
What are the key properties of N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide?
N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indole-2-carboxamide is sourced from PubChem (CID 67486874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).