1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea

C21H29N3O2S — CID 95575157

IUPAC1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)N[C@H](c2cccs2)C2CCCC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-24(2)13-14-26-18-11-9-17(10-12-18)22-21(25)23-20(16-6-3-4-7-16)19-8-5-15-27-19/h5,8-12,15-16,20H,3-4,6-7,13-14H2,1-2H3,(H2,22,23,25)/t20-/m0/s1
InChIKeyYLTXRRGJZWBKRG-FQEVSTJZSA-N
MW387.55 g/mol
LogP4.74
Rot. Bonds8

About 1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea

1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea (PubChem CID 95575157) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea.

Molecular Properties

Compound Name1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
PubChem CID95575157
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)N[C@H](c2cccs2)C2CCCC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-24(2)13-14-26-18-11-9-17(10-12-18)22-21(25)23-20(16-6-3-4-7-16)19-8-5-15-27-19/h5,8-12,15-16,20H,3-4,6-7,13-14H2,1-2H3,(H2,22,23,25)/t20-/m0/s1
InChIKeyYLTXRRGJZWBKRG-FQEVSTJZSA-N
XLogP4.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The IUPAC name of 1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea (CID 95575157) is 1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea.
What is the SMILES notation for 1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The canonical SMILES for 1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea is CN(C)CCOc1ccc(NC(=O)N[C@H](c2cccs2)C2CCCC2)cc1.
What is the InChIKey of 1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The InChIKey is YLTXRRGJZWBKRG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-24(2)13-14-26-18-11-9-17(10-12-18)22-21(25)23-20(16-6-3-4-7-16)19-8-5-15-27-19/h5,8-12,15-16,20H,3-4,6-7,13-14H2,1-2H3,(H2,22,23,25)/t20-/m0/s1.
What are the key properties of 1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea has a molecular weight of 387.55 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopentyl(thiophen-2-yl)methyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea is sourced from PubChem (CID 95575157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).