N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C31H29F4N5O3S — CID 91333039

IUPACN-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)CCCc3ccccc3F)CC2)nc1)c1sc(COc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C31H29F4N5O3S/c32-24-11-5-4-7-21(24)8-6-12-27(41)40-17-15-39(16-18-40)25-14-13-22(19-36-25)37-30(42)28-29(31(33,34)35)38-26(44-28)20-43-23-9-2-1-3-10-23/h1-5,7,9-11,13-14,19H,6,8,12,15-18,20H2,(H,37,42)
InChIKeyDEEUGWSKPNVYRZ-UHFFFAOYSA-N
MW627.66 g/mol
LogP6.20
Rot. Bonds10

About N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 91333039) has the molecular formula C31H29F4N5O3S and a molecular weight of 627.66 g/mol. Its IUPAC name is N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID91333039
Molecular FormulaC31H29F4N5O3S
Molecular Weight627.66 g/mol
Exact Mass627.19
IUPAC NameN-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)CCCc3ccccc3F)CC2)nc1)c1sc(COc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C31H29F4N5O3S/c32-24-11-5-4-7-21(24)8-6-12-27(41)40-17-15-39(16-18-40)25-14-13-22(19-36-25)37-30(42)28-29(31(33,34)35)38-26(44-28)20-43-23-9-2-1-3-10-23/h1-5,7,9-11,13-14,19H,6,8,12,15-18,20H2,(H,37,42)
InChIKeyDEEUGWSKPNVYRZ-UHFFFAOYSA-N
XLogP6.20
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-(2-(4-fluorophenoxy)ethyl)-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-4-methyl-N-(pyridin-3-ylmethyl)thiazole-5-carboxamide
CID 25096446
5-(5-Fluoro-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 53247347
5-(3-Fluoro-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 53247350
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N,N-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 59129109
2-(4-methoxyanilino)-4-phenyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 2307725
N-[2-[(5-fluoro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 155564398
2-(Phenoxymethyl)-5-pyridin-2-yl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 53247225
2-[[2-(2-Tert-butylphenoxy)pyridin-3-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 73353558
N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoropyridin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
CID 91668712
2-acetamido-N-[(1S)-1-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91668837
2-amino-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91669019
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130341505

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 91333039) is N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)CCCc3ccccc3F)CC2)nc1)c1sc(COc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is DEEUGWSKPNVYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O3S/c32-24-11-5-4-7-21(24)8-6-12-27(41)40-17-15-39(16-18-40)25-14-13-22(19-36-25)37-30(42)28-29(31(33,34)35)38-26(44-28)20-43-23-9-2-1-3-10-23/h1-5,7,9-11,13-14,19H,6,8,12,15-18,20H2,(H,37,42).
What are the key properties of N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 627.66 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-(2-fluorophenyl)butanoyl]piperazin-1-yl]-3-pyridinyl]-2-(phenoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91333039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).