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

C27H27FN8O2S2 — CID 59321441

IUPACN-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5cc(C)on5)CCN(CC#N)CC4)c3F)s2)c1
InChIInChI=1S/C27H27FN8O2S2/c1-17-3-8-30-21(13-17)34-26-32-15-22(40-26)39-19-4-9-31-24(23(19)28)25(37)33-16-27(20-14-18(2)38-35-20)5-10-36(11-6-27)12-7-29/h3-4,8-9,13-15H,5-6,10-12,16H2,1-2H3,(H,33,37)(H,30,32,34)
InChIKeyVENKHVYZSODCTI-UHFFFAOYSA-N
MW578.70 g/mol
LogP4.86
Rot. Bonds9

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

N-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 59321441) has the molecular formula C27H27FN8O2S2 and a molecular weight of 578.70 g/mol. Its IUPAC name is N-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID59321441
Molecular FormulaC27H27FN8O2S2
Molecular Weight578.70 g/mol
Exact Mass578.17
IUPAC NameN-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5cc(C)on5)CCN(CC#N)CC4)c3F)s2)c1
InChIInChI=1S/C27H27FN8O2S2/c1-17-3-8-30-21(13-17)34-26-32-15-22(40-26)39-19-4-9-31-24(23(19)28)25(37)33-16-27(20-14-18(2)38-35-20)5-10-36(11-6-27)12-7-29/h3-4,8-9,13-15H,5-6,10-12,16H2,1-2H3,(H,33,37)(H,30,32,34)
InChIKeyVENKHVYZSODCTI-UHFFFAOYSA-N
XLogP4.86
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of N-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 59321441) is N-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5cc(C)on5)CCN(CC#N)CC4)c3F)s2)c1.
What is the InChIKey of N-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is VENKHVYZSODCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2S2/c1-17-3-8-30-21(13-17)34-26-32-15-22(40-26)39-19-4-9-31-24(23(19)28)25(37)33-16-27(20-14-18(2)38-35-20)5-10-36(11-6-27)12-7-29/h3-4,8-9,13-15H,5-6,10-12,16H2,1-2H3,(H,33,37)(H,30,32,34).
What are the key properties of N-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
N-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 578.70 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyanomethyl)-4-(5-methyl-1,2-oxazol-3-yl)piperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 59321441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).