N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C22H19F2N5OS2 — CID 86726667

IUPACN-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3ccsc23)C1
InChIInChI=1S/C22H19F2N5OS2/c23-13-4-1-5-14(24)18(13)22-28-17(11-32-22)21(30)27-16-9-26-15-6-8-31-20(15)19(16)29-7-2-3-12(25)10-29/h1,4-6,8-9,11-12H,2-3,7,10,25H2,(H,27,30)/t12-/m0/s1
InChIKeyWZSZECGGZSPTCQ-LBPRGKRZSA-N
MW471.56 g/mol
LogP4.88
Rot. Bonds4

About N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 86726667) has the molecular formula C22H19F2N5OS2 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID86726667
Molecular FormulaC22H19F2N5OS2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC NameN-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3ccsc23)C1
InChIInChI=1S/C22H19F2N5OS2/c23-13-4-1-5-14(24)18(13)22-28-17(11-32-22)21(30)27-16-9-26-15-6-8-31-20(15)19(16)29-7-2-3-12(25)10-29/h1,4-6,8-9,11-12H,2-3,7,10,25H2,(H,27,30)/t12-/m0/s1
InChIKeyWZSZECGGZSPTCQ-LBPRGKRZSA-N
XLogP4.88
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 86726667) is N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3ccsc23)C1.
What is the InChIKey of N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WZSZECGGZSPTCQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19F2N5OS2/c23-13-4-1-5-14(24)18(13)22-28-17(11-32-22)21(30)27-16-9-26-15-6-8-31-20(15)19(16)29-7-2-3-12(25)10-29/h1,4-6,8-9,11-12H,2-3,7,10,25H2,(H,27,30)/t12-/m0/s1.
What are the key properties of N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86726667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).