1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea

C21H28N2O2S — CID 121179309

IUPAC1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCC2(c3ccc(C(C)O)s3)CCCC2)c1
InChIInChI=1S/C21H28N2O2S/c1-14-10-15(2)12-17(11-14)23-20(25)22-13-21(8-4-5-9-21)19-7-6-18(26-19)16(3)24/h6-7,10-12,16,24H,4-5,8-9,13H2,1-3H3,(H2,22,23,25)
InChIKeyOOPBCIXATRCONS-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.05
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea

1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea (PubChem CID 121179309) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea
PubChem CID121179309
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCC2(c3ccc(C(C)O)s3)CCCC2)c1
InChIInChI=1S/C21H28N2O2S/c1-14-10-15(2)12-17(11-14)23-20(25)22-13-21(8-4-5-9-21)19-7-6-18(26-19)16(3)24/h6-7,10-12,16,24H,4-5,8-9,13H2,1-3H3,(H2,22,23,25)
InChIKeyOOPBCIXATRCONS-UHFFFAOYSA-N
XLogP5.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-3-(4-methylphenyl)urea
CID 121179304
1-(1,3-benzodioxol-5-yl)-3-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]urea
CID 100722362
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]acetamide
CID 121178927
1-(4-butoxyphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea
CID 121179330
N-[[1-[5-[(1S)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 100720415
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 91817464
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 121179144
N-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]-N'-pyridin-3-yloxamide
CID 100721991
[1-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 100721399
2-(2,5-dioxopyrrolidin-1-yl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]acetamide
CID 91817474
1-(3,5-dimethylphenyl)-3-[(1-phenylcyclopropyl)methyl]urea
CID 113213875
2,4-dichloro-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 121179034

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea (CID 121179309) is 1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea is Cc1cc(C)cc(NC(=O)NCC2(c3ccc(C(C)O)s3)CCCC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea?
The InChIKey is OOPBCIXATRCONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-14-10-15(2)12-17(11-14)23-20(25)22-13-21(8-4-5-9-21)19-7-6-18(26-19)16(3)24/h6-7,10-12,16,24H,4-5,8-9,13H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea?
1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea has a molecular weight of 372.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea is sourced from PubChem (CID 121179309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).