1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea

C28H47N7O3S — CID 67129920

IUPAC1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(CNC(=O)NC2CCCCC2)n(CC)n1
InChIInChI=1S/C28H47N7O3S/c1-4-34(5-2)20-13-21-39(37,38)33-25(19-18-23-14-9-7-10-15-23)27-31-26(35(6-3)32-27)22-29-28(36)30-24-16-11-8-12-17-24/h7,9-10,14-15,24-25,33H,4-6,8,11-13,16-22H2,1-3H3,(H2,29,30,36)/t25-/m1/s1
InChIKeyJECNYMMGZMOXCV-RUZDIDTESA-N
MW561.80 g/mol
LogP3.76
Rot. Bonds16

About 1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea

1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 67129920) has the molecular formula C28H47N7O3S and a molecular weight of 561.80 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea
PubChem CID67129920
Molecular FormulaC28H47N7O3S
Molecular Weight561.80 g/mol
Exact Mass561.35
IUPAC Name1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(CNC(=O)NC2CCCCC2)n(CC)n1
InChIInChI=1S/C28H47N7O3S/c1-4-34(5-2)20-13-21-39(37,38)33-25(19-18-23-14-9-7-10-15-23)27-31-26(35(6-3)32-27)22-29-28(36)30-24-16-11-8-12-17-24/h7,9-10,14-15,24-25,33H,4-6,8,11-13,16-22H2,1-3H3,(H2,29,30,36)/t25-/m1/s1
InChIKeyJECNYMMGZMOXCV-RUZDIDTESA-N
XLogP3.76
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.80
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-3-cyclohexyl-1-[1-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]propyl]-3-(diethylamino)propane-1-sulfonamide
CID 67129913
3-(diethylamino)-N-[(1R)-1-[5-[(1-methylindol-3-yl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67129768
3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67241044
N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
CID 67237324
1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222
(2R)-N-cyclohexyl-2-[2-phenylethyl(propanoyl)amino]propanamide
CID 100521838
N-benzyl-2-(cyclohexylcarbamoylamino)propanamide
CID 60573206
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea
CID 36520658
(2R)-N-cyclohexyl-2-[(2-phenylacetyl)-(2-phenylethyl)amino]butanamide
CID 100601484
1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea
CID 113081782
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea (CID 67129920) is 1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(CNC(=O)NC2CCCCC2)n(CC)n1.
What is the InChIKey of 1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea?
The InChIKey is JECNYMMGZMOXCV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H47N7O3S/c1-4-34(5-2)20-13-21-39(37,38)33-25(19-18-23-14-9-7-10-15-23)27-31-26(35(6-3)32-27)22-29-28(36)30-24-16-11-8-12-17-24/h7,9-10,14-15,24-25,33H,4-6,8,11-13,16-22H2,1-3H3,(H2,29,30,36)/t25-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea?
1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 561.80 g/mol, XLogP of 3.76, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 67129920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).