N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

C31H27ClN4O4S — CID 11261792

IUPACN-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCOc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=O)N(C)C4c4ccccc45)n3)c2)cc1Cl
InChIInChI=1S/C31H27ClN4O4S/c1-31(15-22-20-9-4-5-10-21(20)26(31)36(2)28(22)38)29(39)35-30-34-24(16-41-30)17-7-6-8-18(13-17)27(37)33-19-11-12-25(40-3)23(32)14-19/h4-14,16,22,26H,15H2,1-3H3,(H,33,37)(H,34,35,39)
InChIKeyIWKMCQRQWGKOTF-UHFFFAOYSA-N
MW587.10 g/mol
LogP6.37
Rot. Bonds6

About N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 11261792) has the molecular formula C31H27ClN4O4S and a molecular weight of 587.10 g/mol. Its IUPAC name is N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID11261792
Molecular FormulaC31H27ClN4O4S
Molecular Weight587.10 g/mol
Exact Mass586.14
IUPAC NameN-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCOc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=O)N(C)C4c4ccccc45)n3)c2)cc1Cl
InChIInChI=1S/C31H27ClN4O4S/c1-31(15-22-20-9-4-5-10-21(20)26(31)36(2)28(22)38)29(39)35-30-34-24(16-41-30)17-7-6-8-18(13-17)27(37)33-19-11-12-25(40-3)23(32)14-19/h4-14,16,22,26H,15H2,1-3H3,(H,33,37)(H,34,35,39)
InChIKeyIWKMCQRQWGKOTF-UHFFFAOYSA-N
XLogP6.37
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.10
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 11261792) is N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is COc1ccc(NC(=O)c2cccc(-c3csc(NC(=O)C4(C)CC5C(=O)N(C)C4c4ccccc45)n3)c2)cc1Cl.
What is the InChIKey of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is IWKMCQRQWGKOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O4S/c1-31(15-22-20-9-4-5-10-21(20)26(31)36(2)28(22)38)29(39)35-30-34-24(16-41-30)17-7-6-8-18(13-17)27(37)33-19-11-12-25(40-3)23(32)14-19/h4-14,16,22,26H,15H2,1-3H3,(H,33,37)(H,34,35,39).
What are the key properties of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 587.10 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-9,12-dimethyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 11261792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).