1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea

C21H26N8O5S3 — CID 87231391

IUPAC1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)c(Sc3nnnn3C)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C21H26N8O5S3/c1-29-21(26-27-28-29)36-18-16(11-22-37(3,32)33)24-20(35-18)25-19(31)23-15-9-8-13(34-2)10-14(15)17(30)12-6-4-5-7-12/h8-10,12,22H,4-7,11H2,1-3H3,(H2,23,24,25,31)
InChIKeyNPTGXDUYBLGRML-UHFFFAOYSA-N
MW566.69 g/mol
LogP2.89
Rot. Bonds10

About 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea

1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea (PubChem CID 87231391) has the molecular formula C21H26N8O5S3 and a molecular weight of 566.69 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea
PubChem CID87231391
Molecular FormulaC21H26N8O5S3
Molecular Weight566.69 g/mol
Exact Mass566.12
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)c(Sc3nnnn3C)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C21H26N8O5S3/c1-29-21(26-27-28-29)36-18-16(11-22-37(3,32)33)24-20(35-18)25-19(31)23-15-9-8-13(34-2)10-14(15)17(30)12-6-4-5-7-12/h8-10,12,22H,4-7,11H2,1-3H3,(H2,23,24,25,31)
InChIKeyNPTGXDUYBLGRML-UHFFFAOYSA-N
XLogP2.89
TPSA170.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

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-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate
CID 87417163
N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide
CID 87908296
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230531
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-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229977
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea
CID 87230451
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea
CID 66999425
2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87231252
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea
CID 87229903
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87231327
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87231056

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea (CID 87231391) is 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea is COc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)c(Sc3nnnn3C)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea?
The InChIKey is NPTGXDUYBLGRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O5S3/c1-29-21(26-27-28-29)36-18-16(11-22-37(3,32)33)24-20(35-18)25-19(31)23-15-9-8-13(34-2)10-14(15)17(30)12-6-4-5-7-12/h8-10,12,22H,4-7,11H2,1-3H3,(H2,23,24,25,31).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea has a molecular weight of 566.69 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87231391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).