N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide

C19H26N4O3S — CID 55641895

IUPACN,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)CC1
InChIInChI=1S/C19H26N4O3S/c1-21(2)18(25)13-22-7-3-8-23(10-9-22)19(26)14-4-5-16-15(12-14)20-17(24)6-11-27-16/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,24)
InChIKeyRNXKVPAXZRUWBK-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.36
Rot. Bonds3

About N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide

N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 55641895) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID55641895
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC NameN,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)CC1
InChIInChI=1S/C19H26N4O3S/c1-21(2)18(25)13-22-7-3-8-23(10-9-22)19(26)14-4-5-16-15(12-14)20-17(24)6-11-27-16/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,24)
InChIKeyRNXKVPAXZRUWBK-UHFFFAOYSA-N
XLogP1.36
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 17424020
ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate
CID 51116719
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 119646360
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 110805820
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120816929
7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120806788
7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 55641955
4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide
CID 32507731
7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 39968210
N-methyl-N-[1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidin-4-yl]acetamide
CID 48734831
(3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950397

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 55641895) is N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide is CN(C)C(=O)CN1CCCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is RNXKVPAXZRUWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-21(2)18(25)13-22-7-3-8-23(10-9-22)19(26)14-4-5-16-15(12-14)20-17(24)6-11-27-16/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,24).
What are the key properties of N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide?
N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55641895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).