1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

C21H23N3OS — CID 108902644

IUPAC1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
SMILESCc1ccc2nc(-c3ccc(NC(=O)NCC4CCCC4)cc3)sc2c1
InChIInChI=1S/C21H23N3OS/c1-14-6-11-18-19(12-14)26-20(24-18)16-7-9-17(10-8-16)23-21(25)22-13-15-4-2-3-5-15/h6-12,15H,2-5,13H2,1H3,(H2,22,23,25)
InChIKeyFPNSQHJUTYSSEO-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.58
Rot. Bonds4

About 1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (PubChem CID 108902644) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
PubChem CID108902644
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
SMILESCc1ccc2nc(-c3ccc(NC(=O)NCC4CCCC4)cc3)sc2c1
InChIInChI=1S/C21H23N3OS/c1-14-6-11-18-19(12-14)26-20(24-18)16-7-9-17(10-8-16)23-21(25)22-13-15-4-2-3-5-15/h6-12,15H,2-5,13H2,1H3,(H2,22,23,25)
InChIKeyFPNSQHJUTYSSEO-UHFFFAOYSA-N
XLogP5.58
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108893640
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
3-cyclohexyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 4934365
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881442
cis-(1R,2S)-2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 11860910
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea
CID 108897255
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
2-(2-ethylpiperidin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide
CID 108523560
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108902175
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The IUPAC name of 1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (CID 108902644) is 1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is Cc1ccc2nc(-c3ccc(NC(=O)NCC4CCCC4)cc3)sc2c1.
What is the InChIKey of 1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The InChIKey is FPNSQHJUTYSSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-14-6-11-18-19(12-14)26-20(24-18)16-7-9-17(10-8-16)23-21(25)22-13-15-4-2-3-5-15/h6-12,15H,2-5,13H2,1H3,(H2,22,23,25).
What are the key properties of 1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea has a molecular weight of 365.50 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is sourced from PubChem (CID 108902644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).