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

C33H34ClN5O3S — CID 58930776

IUPACN-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-(propylamino)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCCCNC1NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2cccc(C(=O)Nc3ccc(OC)c(Cl)c3)c2)cs1
InChIInChI=1S/C33H34ClN5O3S/c1-4-14-35-29-24-17-33(2,28(38-29)23-11-6-5-10-22(23)24)31(41)39-32-37-26(18-43-32)19-8-7-9-20(15-19)30(40)36-21-12-13-27(42-3)25(34)16-21/h5-13,15-16,18,24,28-29,35,38H,4,14,17H2,1-3H3,(H,36,40)(H,37,39,41)
InChIKeyQHRFMLASEYHURK-UHFFFAOYSA-N
MW616.19 g/mol
LogP6.83
Rot. Bonds9

About N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-(propylamino)-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]-12-methyl-10-(propylamino)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 58930776) has the molecular formula C33H34ClN5O3S and a molecular weight of 616.19 g/mol. Its IUPAC name is N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-(propylamino)-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]-12-methyl-10-(propylamino)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID58930776
Molecular FormulaC33H34ClN5O3S
Molecular Weight616.19 g/mol
Exact Mass615.21
IUPAC NameN-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-(propylamino)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCCCNC1NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2cccc(C(=O)Nc3ccc(OC)c(Cl)c3)c2)cs1
InChIInChI=1S/C33H34ClN5O3S/c1-4-14-35-29-24-17-33(2,28(38-29)23-11-6-5-10-22(23)24)31(41)39-32-37-26(18-43-32)19-8-7-9-20(15-19)30(40)36-21-12-13-27(42-3)25(34)16-21/h5-13,15-16,18,24,28-29,35,38H,4,14,17H2,1-3H3,(H,36,40)(H,37,39,41)
InChIKeyQHRFMLASEYHURK-UHFFFAOYSA-N
XLogP6.83
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.19
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-(propylamino)-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]-12-methyl-10-(propylamino)-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]-12-methyl-10-(propylamino)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 58930776) is N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-(propylamino)-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]-12-methyl-10-(propylamino)-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]-12-methyl-10-(propylamino)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is CCCNC1NC2c3ccccc3C1CC2(C)C(=O)Nc1nc(-c2cccc(C(=O)Nc3ccc(OC)c(Cl)c3)c2)cs1.
What is the InChIKey of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-(propylamino)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is QHRFMLASEYHURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O3S/c1-4-14-35-29-24-17-33(2,28(38-29)23-11-6-5-10-22(23)24)31(41)39-32-37-26(18-43-32)19-8-7-9-20(15-19)30(40)36-21-12-13-27(42-3)25(34)16-21/h5-13,15-16,18,24,28-29,35,38H,4,14,17H2,1-3H3,(H,36,40)(H,37,39,41).
What are the key properties of N-[4-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]-12-methyl-10-(propylamino)-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]-12-methyl-10-(propylamino)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 616.19 g/mol, XLogP of 6.83, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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]-12-methyl-10-(propylamino)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 58930776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).