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

C26H27N7O3S3 — CID 87230783

IUPAC1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nc(CSc3ccccc3)c(Sc3nnnn3C)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C26H27N7O3S3/c1-33-26(30-31-32-33)39-23-21(15-37-18-10-4-3-5-11-18)28-25(38-23)29-24(35)27-20-13-12-17(36-2)14-19(20)22(34)16-8-6-7-9-16/h3-5,10-14,16H,6-9,15H2,1-2H3,(H2,27,28,29,35)
InChIKeyYZPRDDSSPMOWOJ-UHFFFAOYSA-N
MW581.75 g/mol
LogP6.14
Rot. Bonds10

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

1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 87230783) has the molecular formula C26H27N7O3S3 and a molecular weight of 581.75 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
PubChem CID87230783
Molecular FormulaC26H27N7O3S3
Molecular Weight581.75 g/mol
Exact Mass581.13
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nc(CSc3ccccc3)c(Sc3nnnn3C)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C26H27N7O3S3/c1-33-26(30-31-32-33)39-23-21(15-37-18-10-4-3-5-11-18)28-25(38-23)29-24(35)27-20-13-12-17(36-2)14-19(20)22(34)16-8-6-7-9-16/h3-5,10-14,16H,6-9,15H2,1-2H3,(H2,27,28,29,35)
InChIKeyYZPRDDSSPMOWOJ-UHFFFAOYSA-N
XLogP6.14
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.75
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea (CID 87230783) is 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea is COc1ccc(NC(=O)Nc2nc(CSc3ccccc3)c(Sc3nnnn3C)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is YZPRDDSSPMOWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S3/c1-33-26(30-31-32-33)39-23-21(15-37-18-10-4-3-5-11-18)28-25(38-23)29-24(35)27-20-13-12-17(36-2)14-19(20)22(34)16-8-6-7-9-16/h3-5,10-14,16H,6-9,15H2,1-2H3,(H2,27,28,29,35).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 581.75 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87230783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).