(15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C27H24N2OS — CID 58594241

IUPAC(15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCc1cc2nc(NC(=O)[C@@]3(C)CC4c5ccccc5C3c3ccccc34)sc2cc1C
InChIInChI=1S/C27H24N2OS/c1-15-12-22-23(13-16(15)2)31-26(28-22)29-25(30)27(3)14-21-17-8-4-6-10-19(17)24(27)20-11-7-5-9-18(20)21/h4-13,21,24H,14H2,1-3H3,(H,28,29,30)/t21?,24?,27-/m0/s1
InChIKeyRMJWCXNNCMRJEL-CGYPVTCASA-N
MW424.57 g/mol
LogP6.54
Rot. Bonds2

About (15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

(15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 58594241) has the molecular formula C27H24N2OS and a molecular weight of 424.57 g/mol. Its IUPAC name is (15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound Name(15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID58594241
Molecular FormulaC27H24N2OS
Molecular Weight424.57 g/mol
Exact Mass424.16
IUPAC Name(15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCc1cc2nc(NC(=O)[C@@]3(C)CC4c5ccccc5C3c3ccccc34)sc2cc1C
InChIInChI=1S/C27H24N2OS/c1-15-12-22-23(13-16(15)2)31-26(28-22)29-25(30)27(3)14-21-17-8-4-6-10-19(17)24(27)20-11-7-5-9-18(20)21/h4-13,21,24H,14H2,1-3H3,(H,28,29,30)/t21?,24?,27-/m0/s1
InChIKeyRMJWCXNNCMRJEL-CGYPVTCASA-N
XLogP6.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of (15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 58594241) is (15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for (15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for (15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is Cc1cc2nc(NC(=O)[C@@]3(C)CC4c5ccccc5C3c3ccccc34)sc2cc1C.
What is the InChIKey of (15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is RMJWCXNNCMRJEL-CGYPVTCASA-N. The full InChI is InChI=1S/C27H24N2OS/c1-15-12-22-23(13-16(15)2)31-26(28-22)29-25(30)27(3)14-21-17-8-4-6-10-19(17)24(27)20-11-7-5-9-18(20)21/h4-13,21,24H,14H2,1-3H3,(H,28,29,30)/t21?,24?,27-/m0/s1.
What are the key properties of (15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
(15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 6.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 58594241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).