N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide

C33H30N3O2S+ — CID 91804077

IUPACN-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide
SMILESCc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)[N+]12CCSCC1=CNC=C1CC=CC=C12
InChIInChI=1S/C33H29N3O2S/c1-23-19-26(35-32(37)30-13-7-6-12-29(30)24-9-3-2-4-10-24)15-16-28(23)33(38)36-17-18-39-22-27(36)21-34-20-25-11-5-8-14-31(25)36/h2-10,12-16,19-21,34H,11,17-18,22H2,1H3/p+1
InChIKeyUVDIVAMAPRVJJY-UHFFFAOYSA-O
MW532.69 g/mol
LogP6.79
Rot. Bonds4

About N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide

N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 91804077) has the molecular formula C33H30N3O2S+ and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID91804077
Molecular FormulaC33H30N3O2S+
Molecular Weight532.69 g/mol
Exact Mass532.21
IUPAC NameN-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide
SMILESCc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)[N+]12CCSCC1=CNC=C1CC=CC=C12
InChIInChI=1S/C33H29N3O2S/c1-23-19-26(35-32(37)30-13-7-6-12-29(30)24-9-3-2-4-10-24)15-16-28(23)33(38)36-17-18-39-22-27(36)21-34-20-25-11-5-8-14-31(25)36/h2-10,12-16,19-21,34H,11,17-18,22H2,1H3/p+1
InChIKeyUVDIVAMAPRVJJY-UHFFFAOYSA-O
XLogP6.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide (CID 91804077) is N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide is Cc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)[N+]12CCSCC1=CNC=C1CC=CC=C12.
What is the InChIKey of N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is UVDIVAMAPRVJJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H29N3O2S/c1-23-19-26(35-32(37)30-13-7-6-12-29(30)24-9-3-2-4-10-24)15-16-28(23)33(38)36-17-18-39-22-27(36)21-34-20-25-11-5-8-14-31(25)36/h2-10,12-16,19-21,34H,11,17-18,22H2,1H3/p+1.
What are the key properties of N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide?
N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 532.69 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 91804077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).