N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide

C19H22N4OS — CID 136537575

IUPACN-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
SMILESCc1cscc1CNC(=O)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C19H22N4OS/c1-13-11-25-12-15(13)9-22-19(24)23-7-4-14(5-8-23)17-10-21-18-16(17)3-2-6-20-18/h2-3,6,10-12,14H,4-5,7-9H2,1H3,(H,20,21)(H,22,24)
InChIKeyVKBCCBXLLBXNIM-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.02
Rot. Bonds3

About N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide

N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide (PubChem CID 136537575) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
PubChem CID136537575
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC NameN-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
SMILESCc1cscc1CNC(=O)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C19H22N4OS/c1-13-11-25-12-15(13)9-22-19(24)23-7-4-14(5-8-23)17-10-21-18-16(17)3-2-6-20-18/h2-3,6,10-12,14H,4-5,7-9H2,1H3,(H,20,21)(H,22,24)
InChIKeyVKBCCBXLLBXNIM-UHFFFAOYSA-N
XLogP4.02
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
CID 166207328
3,5-dimethyl-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]benzamide
CID 55836947
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride
CID 89186227
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372878
(4-methoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749250
N-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 162749484
[4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 87010084
3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propanoic acid
CID 136516251
4-(2,4-dihydroxyphenyl)-N-[(2-methyl-3-pyridinyl)methyl]piperidine-1-carboxamide
CID 46241195
(2R)-2-phenoxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 124731707
4-phenyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 60571114
N-(2-benzylphenyl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide
CID 154863806

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide (CID 136537575) is N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide is Cc1cscc1CNC(=O)N1CCC(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
The InChIKey is VKBCCBXLLBXNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-13-11-25-12-15(13)9-22-19(24)23-7-4-14(5-8-23)17-10-21-18-16(17)3-2-6-20-18/h2-3,6,10-12,14H,4-5,7-9H2,1H3,(H,20,21)(H,22,24).
What are the key properties of N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide?
N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylthiophen-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 136537575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).