1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide

C42H34N2O2S — CID 174284057

IUPAC1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide
SMILESC1=CSc2ccccc2N=C1.Cc1ccccc1C(=O)Nc1ccc(C(=O)C2C=c3ccccc3=c3ccc4c(c32)CCCC=4)cc1
InChIInChI=1S/C33H27NO2.C9H7NS/c1-21-8-2-5-11-26(21)33(36)34-25-17-14-23(15-18-25)32(35)30-20-24-10-4-6-12-27(24)29-19-16-22-9-3-7-13-28(22)31(29)30;1-2-5-9-8(4-1)10-6-3-7-11-9/h2,4-6,8-12,14-20,30H,3,7,13H2,1H3,(H,34,36);1-7H
InChIKeyPIOREBOKOWUPKH-UHFFFAOYSA-N
MW630.81 g/mol
LogP8.42
Rot. Bonds4

About 1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide

1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide (PubChem CID 174284057) has the molecular formula C42H34N2O2S and a molecular weight of 630.81 g/mol. Its IUPAC name is 1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide
PubChem CID174284057
Molecular FormulaC42H34N2O2S
Molecular Weight630.81 g/mol
Exact Mass630.23
IUPAC Name1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide
SMILESC1=CSc2ccccc2N=C1.Cc1ccccc1C(=O)Nc1ccc(C(=O)C2C=c3ccccc3=c3ccc4c(c32)CCCC=4)cc1
InChIInChI=1S/C33H27NO2.C9H7NS/c1-21-8-2-5-11-26(21)33(36)34-25-17-14-23(15-18-25)32(35)30-20-24-10-4-6-12-27(24)29-19-16-22-9-3-7-13-28(22)31(29)30;1-2-5-9-8(4-1)10-6-3-7-11-9/h2,4-6,8-12,14-20,30H,3,7,13H2,1H3,(H,34,36);1-7H
InChIKeyPIOREBOKOWUPKH-UHFFFAOYSA-N
XLogP8.42
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-benzothiazepine;2,3,4,5-tetrahydrochrysene
CID 174283510
N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide
CID 174298810
[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate
CID 174294145
ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate
CID 174294144
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
2-(dimethylamino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
CID 174298809
2-methyl-N-[4-(propan-2-ylamino)phenyl]benzamide
CID 112979818
N-[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-2-methylbenzamide
CID 113010234
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
CID 174410310
2-methyl-2-[4-[(2-methylbenzoyl)amino]phenyl]propanoic acid
CID 84587288
2-methyl-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 17123959
2-methyl-N-[4-[(4-phenylbenzoyl)amino]phenyl]benzamide
CID 17251498

Frequently Asked Questions

What is the IUPAC name of 1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide?
The IUPAC name of 1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide (CID 174284057) is 1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide.
What is the SMILES notation for 1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide?
The canonical SMILES for 1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide is C1=CSc2ccccc2N=C1.Cc1ccccc1C(=O)Nc1ccc(C(=O)C2C=c3ccccc3=c3ccc4c(c32)CCCC=4)cc1.
What is the InChIKey of 1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide?
The InChIKey is PIOREBOKOWUPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO2.C9H7NS/c1-21-8-2-5-11-26(21)33(36)34-25-17-14-23(15-18-25)32(35)30-20-24-10-4-6-12-27(24)29-19-16-22-9-3-7-13-28(22)31(29)30;1-2-5-9-8(4-1)10-6-3-7-11-9/h2,4-6,8-12,14-20,30H,3,7,13H2,1H3,(H,34,36);1-7H.
What are the key properties of 1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide?
1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide has a molecular weight of 630.81 g/mol, XLogP of 8.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide is sourced from PubChem (CID 174284057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).