(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide

C24H27FN4OS — CID 68800033

IUPAC(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide
SMILESCCN(c1nc(CN(c2ccc(F)cc2)[C@@H](Cc2ccccc2)C(N)=O)cs1)C1CC1
InChIInChI=1S/C24H27FN4OS/c1-2-28(20-12-13-20)24-27-19(16-31-24)15-29(21-10-8-18(25)9-11-21)22(23(26)30)14-17-6-4-3-5-7-17/h3-11,16,20,22H,2,12-15H2,1H3,(H2,26,30)/t22-/m0/s1
InChIKeyUARDYRFJDGIBDX-QFIPXVFZSA-N
MW438.57 g/mol
LogP4.37
Rot. Bonds10

About (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide

(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide (PubChem CID 68800033) has the molecular formula C24H27FN4OS and a molecular weight of 438.57 g/mol. Its IUPAC name is (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide
PubChem CID68800033
Molecular FormulaC24H27FN4OS
Molecular Weight438.57 g/mol
Exact Mass438.19
IUPAC Name(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide
SMILESCCN(c1nc(CN(c2ccc(F)cc2)[C@@H](Cc2ccccc2)C(N)=O)cs1)C1CC1
InChIInChI=1S/C24H27FN4OS/c1-2-28(20-12-13-20)24-27-19(16-31-24)15-29(21-10-8-18(25)9-11-21)22(23(26)30)14-17-6-4-3-5-7-17/h3-11,16,20,22H,2,12-15H2,1H3,(H2,26,30)/t22-/m0/s1
InChIKeyUARDYRFJDGIBDX-QFIPXVFZSA-N
XLogP4.37
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-4-methylpentanamide
CID 68800112
4-benzyl-5-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylpentan-2-one
CID 143695995
N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-2,2-dimethyl-N-phenylpropanamide
CID 59542700
N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(2-fluorophenyl)-2,2-dimethylpropanamide
CID 59542657
(2R)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methyl-5-oxopyrrolidine-1-carboxamide
CID 90958507
2-[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]-1-phenylethanone
CID 62756542
N-(4-tert-butylcyclohexyl)-N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]acetamide
CID 59542756
4-N-ethyl-4-N-(4-ethyl-1,3-thiazol-2-yl)cyclohexane-1,4-diamine
CID 79112132
N-(4-fluorophenyl)-2-(methylamino)-3-phenyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 25061547
1-benzyl-N-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2-methylimidazole-4-carboxamide
CID 91145519
3-[cyclopropyl-(4-ethyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 62961345
(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid
CID 175818563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide (CID 68800033) is (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide is CCN(c1nc(CN(c2ccc(F)cc2)[C@@H](Cc2ccccc2)C(N)=O)cs1)C1CC1.
What is the InChIKey of (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide?
The InChIKey is UARDYRFJDGIBDX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27FN4OS/c1-2-28(20-12-13-20)24-27-19(16-31-24)15-29(21-10-8-18(25)9-11-21)22(23(26)30)14-17-6-4-3-5-7-17/h3-11,16,20,22H,2,12-15H2,1H3,(H2,26,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide?
(2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide has a molecular weight of 438.57 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[[2-[cyclopropyl(ethyl)amino]-1,3-thiazol-4-yl]methyl]-4-fluoroanilino]-3-phenylpropanamide is sourced from PubChem (CID 68800033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).