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

C25H27BrN4O2S2 — CID 87231078

IUPAC1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2nc(CSc3ccccc3)c(Br)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C25H27BrN4O2S2/c1-30(2)17-12-13-20(19(14-17)22(31)16-8-6-7-9-16)27-24(32)29-25-28-21(23(26)34-25)15-33-18-10-4-3-5-11-18/h3-5,10-14,16H,6-9,15H2,1-2H3,(H2,27,28,29,32)
InChIKeySPZMUNUBYQGDKL-UHFFFAOYSA-N
MW559.56 g/mol
LogP7.28
Rot. Bonds8

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

1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea (PubChem CID 87231078) has the molecular formula C25H27BrN4O2S2 and a molecular weight of 559.56 g/mol. Its IUPAC name is 1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
PubChem CID87231078
Molecular FormulaC25H27BrN4O2S2
Molecular Weight559.56 g/mol
Exact Mass558.08
IUPAC Name1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2nc(CSc3ccccc3)c(Br)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C25H27BrN4O2S2/c1-30(2)17-12-13-20(19(14-17)22(31)16-8-6-7-9-16)27-24(32)29-25-28-21(23(26)34-25)15-33-18-10-4-3-5-11-18/h3-5,10-14,16H,6-9,15H2,1-2H3,(H2,27,28,29,32)
InChIKeySPZMUNUBYQGDKL-UHFFFAOYSA-N
XLogP7.28
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229881
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
CID 87230783
2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87229872
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
2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87231252
[2-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-5-methoxyphenyl]-cyclopentylmethanone
CID 90900086
1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87230398
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
[3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
CID 142846277
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230531
1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229940
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87230137

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea (CID 87231078) is 1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)Nc2nc(CSc3ccccc3)c(Br)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea?
The InChIKey is SPZMUNUBYQGDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O2S2/c1-30(2)17-12-13-20(19(14-17)22(31)16-8-6-7-9-16)27-24(32)29-25-28-21(23(26)34-25)15-33-18-10-4-3-5-11-18/h3-5,10-14,16H,6-9,15H2,1-2H3,(H2,27,28,29,32).
What are the key properties of 1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea?
1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea has a molecular weight of 559.56 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 87231078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).