N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide

C27H28FN3O2S — CID 25117511

IUPACN-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2ccccc2F)c1
InChIInChI=1S/C27H28FN3O2S/c1-17-7-6-8-19(15-17)25(32)29-16-20-9-4-5-14-31(20)27(33)23-24(21-10-2-3-11-22(21)28)34-26(30-23)18-12-13-18/h2-3,6-8,10-11,15,18,20H,4-5,9,12-14,16H2,1H3,(H,29,32)/t20-/m0/s1
InChIKeyUEPBJFXKUPTTKN-FQEVSTJZSA-N
MW477.61 g/mol
LogP5.56
Rot. Bonds6

About N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide

N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide (PubChem CID 25117511) has the molecular formula C27H28FN3O2S and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide
PubChem CID25117511
Molecular FormulaC27H28FN3O2S
Molecular Weight477.61 g/mol
Exact Mass477.19
IUPAC NameN-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2ccccc2F)c1
InChIInChI=1S/C27H28FN3O2S/c1-17-7-6-8-19(15-17)25(32)29-16-20-9-4-5-14-31(20)27(33)23-24(21-10-2-3-11-22(21)28)34-26(30-23)18-12-13-18/h2-3,6-8,10-11,15,18,20H,4-5,9,12-14,16H2,1H3,(H,29,32)/t20-/m0/s1
InChIKeyUEPBJFXKUPTTKN-FQEVSTJZSA-N
XLogP5.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide (CID 25117511) is N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2ccccc2F)c1.
What is the InChIKey of N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide?
The InChIKey is UEPBJFXKUPTTKN-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28FN3O2S/c1-17-7-6-8-19(15-17)25(32)29-16-20-9-4-5-14-31(20)27(33)23-24(21-10-2-3-11-22(21)28)34-26(30-23)18-12-13-18/h2-3,6-8,10-11,15,18,20H,4-5,9,12-14,16H2,1H3,(H,29,32)/t20-/m0/s1.
What are the key properties of N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide?
N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide has a molecular weight of 477.61 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 25117511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).