1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea

C20H24N8O6S3 — CID 87229977

IUPAC1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)c(S(=O)(=O)c3nn[nH]n3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C20H24N8O6S3/c1-11-7-8-14(13(9-11)16(29)12-5-3-4-6-12)22-18(30)24-19-23-15(10-21-36(2,31)32)17(35-19)37(33,34)20-25-27-28-26-20/h7-9,12,21H,3-6,10H2,1-2H3,(H2,22,23,24,30)(H,25,26,27,28)
InChIKeyCWRBGGYPHGWQFC-UHFFFAOYSA-N
MW568.66 g/mol
LogP1.86
Rot. Bonds9

About 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea (PubChem CID 87229977) has the molecular formula C20H24N8O6S3 and a molecular weight of 568.66 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
PubChem CID87229977
Molecular FormulaC20H24N8O6S3
Molecular Weight568.66 g/mol
Exact Mass568.10
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)c(S(=O)(=O)c3nn[nH]n3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C20H24N8O6S3/c1-11-7-8-14(13(9-11)16(29)12-5-3-4-6-12)22-18(30)24-19-23-15(10-21-36(2,31)32)17(35-19)37(33,34)20-25-27-28-26-20/h7-9,12,21H,3-6,10H2,1-2H3,(H2,22,23,24,30)(H,25,26,27,28)
InChIKeyCWRBGGYPHGWQFC-UHFFFAOYSA-N
XLogP1.86
TPSA205.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87230137
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230531
2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
CID 87230001
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea
CID 66999425
2-[2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
CID 87230616
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87231056
1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229940
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea
CID 87231391
2-[[2-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
CID 87230766
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea
CID 87229903
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[3-(cyclopentanecarbonyl)-2-pyridinyl]urea
CID 87231267

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea (CID 87229977) is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)c(S(=O)(=O)c3nn[nH]n3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?
The InChIKey is CWRBGGYPHGWQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O6S3/c1-11-7-8-14(13(9-11)16(29)12-5-3-4-6-12)22-18(30)24-19-23-15(10-21-36(2,31)32)17(35-19)37(33,34)20-25-27-28-26-20/h7-9,12,21H,3-6,10H2,1-2H3,(H2,22,23,24,30)(H,25,26,27,28).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea has a molecular weight of 568.66 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87229977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).