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

C25H43N7O3S — CID 67129821

IUPAC1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(CNC(=O)NC(C)C)nn1CC
InChIInChI=1S/C25H43N7O3S/c1-6-31(7-2)17-12-18-36(34,35)30-22(16-15-21-13-10-9-11-14-21)24-28-23(29-32(24)8-3)19-26-25(33)27-20(4)5/h9-11,13-14,20,22,30H,6-8,12,15-19H2,1-5H3,(H2,26,27,33)/t22-/m1/s1
InChIKeyWXHCQLDLRCXXSH-JOCHJYFZSA-N
MW521.73 g/mol
LogP2.83
Rot. Bonds16

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

1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea (PubChem CID 67129821) has the molecular formula C25H43N7O3S and a molecular weight of 521.73 g/mol. Its IUPAC name is 1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea
PubChem CID67129821
Molecular FormulaC25H43N7O3S
Molecular Weight521.73 g/mol
Exact Mass521.31
IUPAC Name1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(CNC(=O)NC(C)C)nn1CC
InChIInChI=1S/C25H43N7O3S/c1-6-31(7-2)17-12-18-36(34,35)30-22(16-15-21-13-10-9-11-14-21)24-28-23(29-32(24)8-3)19-26-25(33)27-20(4)5/h9-11,13-14,20,22,30H,6-8,12,15-19H2,1-5H3,(H2,26,27,33)/t22-/m1/s1
InChIKeyWXHCQLDLRCXXSH-JOCHJYFZSA-N
XLogP2.83
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.73
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea
CID 67129920
3-(diethylamino)-N-[(1R)-1-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67129881
benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 67129838
3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propyl]propane-1-sulfonamide
CID 67239167
N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
CID 67129901
3-(diethylamino)-N-[(1R)-1-[3-[1-(2-hydroxyethyl)indol-3-yl]-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67129874
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-(4-phenylbutan-2-yl)urea
CID 75865074
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-(1,3-diphenylpropyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51122173
N-benzhydryl-2-(diethylamino)ethanesulfonamide
CID 100762604

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea (CID 67129821) is 1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(CNC(=O)NC(C)C)nn1CC.
What is the InChIKey of 1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea?
The InChIKey is WXHCQLDLRCXXSH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H43N7O3S/c1-6-31(7-2)17-12-18-36(34,35)30-22(16-15-21-13-10-9-11-14-21)24-28-23(29-32(24)8-3)19-26-25(33)27-20(4)5/h9-11,13-14,20,22,30H,6-8,12,15-19H2,1-5H3,(H2,26,27,33)/t22-/m1/s1.
What are the key properties of 1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea?
1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea has a molecular weight of 521.73 g/mol, XLogP of 2.83, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 67129821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).