N-[[1-[(2S)-2,3-dihydroxypropyl]-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

C28H32FN7O4S2 — CID 59321364

IUPACN-[[1-[(2S)-2,3-dihydroxypropyl]-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(C[C@H](O)CO)CC4)c3F)s2)c1
InChIInChI=1S/C28H32FN7O4S2/c1-17-3-7-30-22(11-17)34-27-32-13-23(42-27)41-20-4-8-31-25(24(20)29)26(39)33-16-28(21-12-18(2)40-35-21)5-9-36(10-6-28)14-19(38)15-37/h3-4,7-8,11-13,19,37-38H,5-6,9-10,14-16H2,1-2H3,(H,33,39)(H,30,32,34)/t19-/m0/s1
InChIKeyYXMCMQHNNKJJQA-IBGZPJMESA-N
MW613.74 g/mol
LogP3.69
Rot. Bonds11

About N-[[1-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-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 59321364) has the molecular formula C28H32FN7O4S2 and a molecular weight of 613.74 g/mol. Its IUPAC name is N-[[1-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-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 CID59321364
Molecular FormulaC28H32FN7O4S2
Molecular Weight613.74 g/mol
Exact Mass613.19
IUPAC NameN-[[1-[(2S)-2,3-dihydroxypropyl]-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(C[C@H](O)CO)CC4)c3F)s2)c1
InChIInChI=1S/C28H32FN7O4S2/c1-17-3-7-30-22(11-17)34-27-32-13-23(42-27)41-20-4-8-31-25(24(20)29)26(39)33-16-28(21-12-18(2)40-35-21)5-9-36(10-6-28)14-19(38)15-37/h3-4,7-8,11-13,19,37-38H,5-6,9-10,14-16H2,1-2H3,(H,33,39)(H,30,32,34)/t19-/m0/s1
InChIKeyYXMCMQHNNKJJQA-IBGZPJMESA-N
XLogP3.69
TPSA149.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-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 59321364) is N-[[1-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-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(C[C@H](O)CO)CC4)c3F)s2)c1.
What is the InChIKey of N-[[1-[(2S)-2,3-dihydroxypropyl]-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 YXMCMQHNNKJJQA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32FN7O4S2/c1-17-3-7-30-22(11-17)34-27-32-13-23(42-27)41-20-4-8-31-25(24(20)29)26(39)33-16-28(21-12-18(2)40-35-21)5-9-36(10-6-28)14-19(38)15-37/h3-4,7-8,11-13,19,37-38H,5-6,9-10,14-16H2,1-2H3,(H,33,39)(H,30,32,34)/t19-/m0/s1.
What are the key properties of N-[[1-[(2S)-2,3-dihydroxypropyl]-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-[(2S)-2,3-dihydroxypropyl]-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 613.74 g/mol, XLogP of 3.69, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2S)-2,3-dihydroxypropyl]-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 59321364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).