N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide

C30H31FN4O2S — CID 5031823

IUPACN-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NCCC(c2ccccc2)c2ccccc2)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C30H31FN4O2S/c1-21(2)35(30(37)34-26-16-10-9-15-25(26)31)19-28-33-27(20-38-28)29(36)32-18-17-24(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,20-21,24H,17-19H2,1-2H3,(H,32,36)(H,34,37)
InChIKeyIAXOFZPEZIVCSO-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.68
Rot. Bonds10

About N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide

N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 5031823) has the molecular formula C30H31FN4O2S and a molecular weight of 530.67 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID5031823
Molecular FormulaC30H31FN4O2S
Molecular Weight530.67 g/mol
Exact Mass530.22
IUPAC NameN-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NCCC(c2ccccc2)c2ccccc2)cs1)C(=O)Nc1ccccc1F
InChIInChI=1S/C30H31FN4O2S/c1-21(2)35(30(37)34-26-16-10-9-15-25(26)31)19-28-33-27(20-38-28)29(36)32-18-17-24(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,20-21,24H,17-19H2,1-2H3,(H,32,36)(H,34,37)
InChIKeyIAXOFZPEZIVCSO-UHFFFAOYSA-N
XLogP6.68
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzhydryl-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 1199559
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1199592
N-ethoxy-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4254835
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide
CID 1199565
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 1199589
2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 1199747
N-cyclohexyl-2-[[(2-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 42769670
3-(2-fluorophenyl)-1-[[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1199557
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4031134
N-hexyl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324910
2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1199695
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1199441

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide (CID 5031823) is N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide is CC(C)N(Cc1nc(C(=O)NCCC(c2ccccc2)c2ccccc2)cs1)C(=O)Nc1ccccc1F.
What is the InChIKey of N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IAXOFZPEZIVCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2S/c1-21(2)35(30(37)34-26-16-10-9-15-25(26)31)19-28-33-27(20-38-28)29(36)32-18-17-24(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,20-21,24H,17-19H2,1-2H3,(H,32,36)(H,34,37).
What are the key properties of N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diphenylpropyl)-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5031823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).