4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

C32H37N3O5S2 — CID 170035654

IUPAC4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC4CCC4C4CCCC4)cc3)s2)cc1C(=O)N1CCOCC1
InChIInChI=1S/C32H37N3O5S2/c1-20-17-27(38-2)25(31(37)35-13-15-39-16-14-35)18-28(20)41-29-19-33-32(42-29)34-30(36)22-7-9-23(10-8-22)40-26-12-11-24(26)21-5-3-4-6-21/h7-10,17-19,21,24,26H,3-6,11-16H2,1-2H3,(H,33,34,36)
InChIKeyUBPVGYMHWJPSLZ-UHFFFAOYSA-N
MW607.80 g/mol
LogP6.68
Rot. Bonds9

About 4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (PubChem CID 170035654) has the molecular formula C32H37N3O5S2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
PubChem CID170035654
Molecular FormulaC32H37N3O5S2
Molecular Weight607.80 g/mol
Exact Mass607.22
IUPAC Name4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC4CCC4C4CCCC4)cc3)s2)cc1C(=O)N1CCOCC1
InChIInChI=1S/C32H37N3O5S2/c1-20-17-27(38-2)25(31(37)35-13-15-39-16-14-35)18-28(20)41-29-19-33-32(42-29)34-30(36)22-7-9-23(10-8-22)40-26-12-11-24(26)21-5-3-4-6-21/h7-10,17-19,21,24,26H,3-6,11-16H2,1-2H3,(H,33,34,36)
InChIKeyUBPVGYMHWJPSLZ-UHFFFAOYSA-N
XLogP6.68
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide (CID 170035654) is 4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC4CCC4C4CCCC4)cc3)s2)cc1C(=O)N1CCOCC1.
What is the InChIKey of 4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is UBPVGYMHWJPSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5S2/c1-20-17-27(38-2)25(31(37)35-13-15-39-16-14-35)18-28(20)41-29-19-33-32(42-29)34-30(36)22-7-9-23(10-8-22)40-26-12-11-24(26)21-5-3-4-6-21/h7-10,17-19,21,24,26H,3-6,11-16H2,1-2H3,(H,33,34,36).
What are the key properties of 4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide?
4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 607.80 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylcyclobutyl)oxy-N-[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 170035654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).