tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate

C25H28FN5O3S — CID 58182165

IUPACtert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3ccccc3F)n2)C1
InChIInChI=1S/C25H28FN5O3S/c1-25(2,3)34-24(33)28-16-7-6-12-31(14-16)21-10-11-27-13-19(21)29-22(32)20-15-35-23(30-20)17-8-4-5-9-18(17)26/h4-5,8-11,13,15-16H,6-7,12,14H2,1-3H3,(H,28,33)(H,29,32)/t16-/m0/s1
InChIKeyXPWMQHIJGFEJJB-INIZCTEOSA-N
MW497.60 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 58182165) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID58182165
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Nametert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3ccccc3F)n2)C1
InChIInChI=1S/C25H28FN5O3S/c1-25(2,3)34-24(33)28-16-7-6-12-31(14-16)21-10-11-27-13-19(21)29-22(32)20-15-35-23(30-20)17-8-4-5-9-18(17)26/h4-5,8-11,13,15-16H,6-7,12,14H2,1-3H3,(H,28,33)(H,29,32)/t16-/m0/s1
InChIKeyXPWMQHIJGFEJJB-INIZCTEOSA-N
XLogP5.09
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 58182165) is tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3ccccc3F)n2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is XPWMQHIJGFEJJB-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-25(2,3)34-24(33)28-16-7-6-12-31(14-16)21-10-11-27-13-19(21)29-22(32)20-15-35-23(30-20)17-8-4-5-9-18(17)26/h4-5,8-11,13,15-16H,6-7,12,14H2,1-3H3,(H,28,33)(H,29,32)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 497.60 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58182165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).