N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide

C21H27N5O4S — CID 134068759

IUPACN,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide
SMILESCC1CCCN(C(=O)c2ncn3c2CN(CC(=O)N(C)C)S(=O)(=O)c2ccccc2-3)C1
InChIInChI=1S/C21H27N5O4S/c1-15-7-6-10-24(11-15)21(28)20-17-12-25(13-19(27)23(2)3)31(29,30)18-9-5-4-8-16(18)26(17)14-22-20/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3
InChIKeyUYDUUFMRBLEKGB-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.34
Rot. Bonds3

About N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide

N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide (PubChem CID 134068759) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide
PubChem CID134068759
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide
SMILESCC1CCCN(C(=O)c2ncn3c2CN(CC(=O)N(C)C)S(=O)(=O)c2ccccc2-3)C1
InChIInChI=1S/C21H27N5O4S/c1-15-7-6-10-24(11-15)21(28)20-17-12-25(13-19(27)23(2)3)31(29,30)18-9-5-4-8-16(18)26(17)14-22-20/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3
InChIKeyUYDUUFMRBLEKGB-UHFFFAOYSA-N
XLogP1.34
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide (CID 134068759) is N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide is CC1CCCN(C(=O)c2ncn3c2CN(CC(=O)N(C)C)S(=O)(=O)c2ccccc2-3)C1.
What is the InChIKey of N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide?
The InChIKey is UYDUUFMRBLEKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-15-7-6-10-24(11-15)21(28)20-17-12-25(13-19(27)23(2)3)31(29,30)18-9-5-4-8-16(18)26(17)14-22-20/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide?
N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide has a molecular weight of 445.55 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide is sourced from PubChem (CID 134068759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).