N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide

C24H33ClN4O2S — CID 135350690

IUPACN-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide
SMILESCCC(=O)NC(Cc1nc(C)c(-c2cccc(Cl)c2)s1)C(=O)N[C@H](N)CC1CCCCC1
InChIInChI=1S/C24H33ClN4O2S/c1-3-21(30)28-19(24(31)29-20(26)12-16-8-5-4-6-9-16)14-22-27-15(2)23(32-22)17-10-7-11-18(25)13-17/h7,10-11,13,16,19-20H,3-6,8-9,12,14,26H2,1-2H3,(H,28,30)(H,29,31)/t19?,20-/m0/s1
InChIKeyLQKJULDXPHNONW-ANYOKISRSA-N
MW477.07 g/mol
LogP4.58
Rot. Bonds9

About N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide

N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide (PubChem CID 135350690) has the molecular formula C24H33ClN4O2S and a molecular weight of 477.07 g/mol. Its IUPAC name is N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide
PubChem CID135350690
Molecular FormulaC24H33ClN4O2S
Molecular Weight477.07 g/mol
Exact Mass476.20
IUPAC NameN-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide
SMILESCCC(=O)NC(Cc1nc(C)c(-c2cccc(Cl)c2)s1)C(=O)N[C@H](N)CC1CCCCC1
InChIInChI=1S/C24H33ClN4O2S/c1-3-21(30)28-19(24(31)29-20(26)12-16-8-5-4-6-9-16)14-22-27-15(2)23(32-22)17-10-7-11-18(25)13-17/h7,10-11,13,16,19-20H,3-6,8-9,12,14,26H2,1-2H3,(H,28,30)(H,29,31)/t19?,20-/m0/s1
InChIKeyLQKJULDXPHNONW-ANYOKISRSA-N
XLogP4.58
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.07
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide?
The IUPAC name of N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide (CID 135350690) is N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide?
The canonical SMILES for N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide is CCC(=O)NC(Cc1nc(C)c(-c2cccc(Cl)c2)s1)C(=O)N[C@H](N)CC1CCCCC1.
What is the InChIKey of N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide?
The InChIKey is LQKJULDXPHNONW-ANYOKISRSA-N. The full InChI is InChI=1S/C24H33ClN4O2S/c1-3-21(30)28-19(24(31)29-20(26)12-16-8-5-4-6-9-16)14-22-27-15(2)23(32-22)17-10-7-11-18(25)13-17/h7,10-11,13,16,19-20H,3-6,8-9,12,14,26H2,1-2H3,(H,28,30)(H,29,31)/t19?,20-/m0/s1.
What are the key properties of N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide?
N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide has a molecular weight of 477.07 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide is sourced from PubChem (CID 135350690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).