N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide

C20H25N5O3S2 — CID 167566369

IUPACN-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide
SMILESCCCS(=O)(=O)CC1CC(Nc2c(-c3nc(C(=O)NC)cs3)cnc3[nH]ccc23)C1
InChIInChI=1S/C20H25N5O3S2/c1-3-6-30(27,28)11-12-7-13(8-12)24-17-14-4-5-22-18(14)23-9-15(17)20-25-16(10-29-20)19(26)21-2/h4-5,9-10,12-13H,3,6-8,11H2,1-2H3,(H,21,26)(H2,22,23,24)
InChIKeyPWNSXDNQGRRCOW-UHFFFAOYSA-N
MW447.59 g/mol
LogP3.06
Rot. Bonds8

About N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide

N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide (PubChem CID 167566369) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide
PubChem CID167566369
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC NameN-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide
SMILESCCCS(=O)(=O)CC1CC(Nc2c(-c3nc(C(=O)NC)cs3)cnc3[nH]ccc23)C1
InChIInChI=1S/C20H25N5O3S2/c1-3-6-30(27,28)11-12-7-13(8-12)24-17-14-4-5-22-18(14)23-9-15(17)20-25-16(10-29-20)19(26)21-2/h4-5,9-10,12-13H,3,6-8,11H2,1-2H3,(H,21,26)(H2,22,23,24)
InChIKeyPWNSXDNQGRRCOW-UHFFFAOYSA-N
XLogP3.06
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2-aminothiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 24749484
(2-bromothiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 24750063
(2-bromo-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 73347589
(2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 73347590
2-(3-methylsulfonylphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 145983214
N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362487
N-[(1R)-2-amino-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362612
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide
CID 59362645
N-{4-[(3S)-3-Aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86726673
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 129052200
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052276
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052400

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide (CID 167566369) is N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide is CCCS(=O)(=O)CC1CC(Nc2c(-c3nc(C(=O)NC)cs3)cnc3[nH]ccc23)C1.
What is the InChIKey of N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is PWNSXDNQGRRCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-3-6-30(27,28)11-12-7-13(8-12)24-17-14-4-5-22-18(14)23-9-15(17)20-25-16(10-29-20)19(26)21-2/h4-5,9-10,12-13H,3,6-8,11H2,1-2H3,(H,21,26)(H2,22,23,24).
What are the key properties of N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide?
N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 447.59 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167566369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).