3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide

C32H29FN6O2S3 — CID 25032695

IUPAC3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)c5cccs5)CC4)c3F)s2)c1
InChIInChI=1S/C32H29FN6O2S3/c1-21-9-13-34-25(18-21)38-31-36-19-26(44-31)43-23-10-14-35-28(27(23)33)29(40)37-20-32(22-6-3-2-4-7-22)11-15-39(16-12-32)30(41)24-8-5-17-42-24/h2-10,13-14,17-19H,11-12,15-16,20H2,1H3,(H,37,40)(H,34,36,38)
InChIKeyJRBYXCKZSLHEFF-UHFFFAOYSA-N
MW644.82 g/mol
LogP6.94
Rot. Bonds9

About 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide

3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 25032695) has the molecular formula C32H29FN6O2S3 and a molecular weight of 644.82 g/mol. Its IUPAC name is 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide
PubChem CID25032695
Molecular FormulaC32H29FN6O2S3
Molecular Weight644.82 g/mol
Exact Mass644.15
IUPAC Name3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)c5cccs5)CC4)c3F)s2)c1
InChIInChI=1S/C32H29FN6O2S3/c1-21-9-13-34-25(18-21)38-31-36-19-26(44-31)43-23-10-14-35-28(27(23)33)29(40)37-20-32(22-6-3-2-4-7-22)11-15-39(16-12-32)30(41)24-8-5-17-42-24/h2-10,13-14,17-19H,11-12,15-16,20H2,1H3,(H,37,40)(H,34,36,38)
InChIKeyJRBYXCKZSLHEFF-UHFFFAOYSA-N
XLogP6.94
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 25032695) is 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)c5cccs5)CC4)c3F)s2)c1.
What is the InChIKey of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide?
The InChIKey is JRBYXCKZSLHEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O2S3/c1-21-9-13-34-25(18-21)38-31-36-19-26(44-31)43-23-10-14-35-28(27(23)33)29(40)37-20-32(22-6-3-2-4-7-22)11-15-39(16-12-32)30(41)24-8-5-17-42-24/h2-10,13-14,17-19H,11-12,15-16,20H2,1H3,(H,37,40)(H,34,36,38).
What are the key properties of 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide?
3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 644.82 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-N-[[4-phenyl-1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 25032695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).