[3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea

C27H29BrN4O3S2 — CID 142846275

IUPAC[3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea
SMILESNC(=O)Nc1ccc(N2CCOCC2)c(-c2nc(CSc3ccccc3)c(Br)s2)c1C(=O)C1CCCC1
InChIInChI=1S/C27H29BrN4O3S2/c28-25-20(16-36-18-8-2-1-3-9-18)30-26(37-25)23-21(32-12-14-35-15-13-32)11-10-19(31-27(29)34)22(23)24(33)17-6-4-5-7-17/h1-3,8-11,17H,4-7,12-16H2,(H3,29,31,34)
InChIKeyGTJOKYXMYZXUJU-UHFFFAOYSA-N
MW601.59 g/mol
LogP6.57
Rot. Bonds8

About [3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea

[3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea (PubChem CID 142846275) has the molecular formula C27H29BrN4O3S2 and a molecular weight of 601.59 g/mol. Its IUPAC name is [3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea.

Molecular Properties

Compound Name[3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea
PubChem CID142846275
Molecular FormulaC27H29BrN4O3S2
Molecular Weight601.59 g/mol
Exact Mass600.09
IUPAC Name[3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea
SMILESNC(=O)Nc1ccc(N2CCOCC2)c(-c2nc(CSc3ccccc3)c(Br)s2)c1C(=O)C1CCCC1
InChIInChI=1S/C27H29BrN4O3S2/c28-25-20(16-36-18-8-2-1-3-9-18)30-26(37-25)23-21(32-12-14-35-15-13-32)11-10-19(31-27(29)34)22(23)24(33)17-6-4-5-7-17/h1-3,8-11,17H,4-7,12-16H2,(H3,29,31,34)
InChIKeyGTJOKYXMYZXUJU-UHFFFAOYSA-N
XLogP6.57
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
CID 142846277
[2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone
CID 90900086
1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
CID 87231078
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)cyclopentanecarboxamide
CID 752810
1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
CID 87417405
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
CID 87230783
(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283121
N-(5-chloro-2-morpholin-4-ylphenyl)-4-phenylsulfanylbutanamide
CID 4963910
2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid
CID 66999260
N-[4-(2-morpholin-4-ylanilino)phenyl]cyclohexanecarboxamide
CID 112988829
1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229940
1-[4-chloro-2-(cyclopentanecarbonyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea;1-[2-(cyclopentanecarbonyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
CID 87417279

Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea?
The IUPAC name of [3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea (CID 142846275) is [3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea.
What is the SMILES notation for [3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea?
The canonical SMILES for [3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea is NC(=O)Nc1ccc(N2CCOCC2)c(-c2nc(CSc3ccccc3)c(Br)s2)c1C(=O)C1CCCC1.
What is the InChIKey of [3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea?
The InChIKey is GTJOKYXMYZXUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O3S2/c28-25-20(16-36-18-8-2-1-3-9-18)30-26(37-25)23-21(32-12-14-35-15-13-32)11-10-19(31-27(29)34)22(23)24(33)17-6-4-5-7-17/h1-3,8-11,17H,4-7,12-16H2,(H3,29,31,34).
What are the key properties of [3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea?
[3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea has a molecular weight of 601.59 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea is sourced from PubChem (CID 142846275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).