N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide

C22H34N4O2S — CID 55462539

IUPACN,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCN(CC(=O)N2CCC(C)Sc3ccccc32)CC1
InChIInChI=1S/C22H34N4O2S/c1-4-25(5-2)21(27)16-23-12-14-24(15-13-23)17-22(28)26-11-10-18(3)29-20-9-7-6-8-19(20)26/h6-9,18H,4-5,10-17H2,1-3H3
InChIKeyUSPFUKWKRVNGIE-UHFFFAOYSA-N
MW418.61 g/mol
LogP2.39
Rot. Bonds6

About N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide

N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 55462539) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID55462539
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC NameN,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCN(CC(=O)N2CCC(C)Sc3ccccc32)CC1
InChIInChI=1S/C22H34N4O2S/c1-4-25(5-2)21(27)16-23-12-14-24(15-13-23)17-22(28)26-11-10-18(3)29-20-9-7-6-8-19(20)26/h6-9,18H,4-5,10-17H2,1-3H3
InChIKeyUSPFUKWKRVNGIE-UHFFFAOYSA-N
XLogP2.39
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8703557
N,N-diethyl-2-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 46352636
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 8544705
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8587483
N-[1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46445441
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 42913685
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41132464
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 46564016
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone
CID 47087264
1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 41142464

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide (CID 55462539) is N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide is CCN(CC)C(=O)CN1CCN(CC(=O)N2CCC(C)Sc3ccccc32)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is USPFUKWKRVNGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-4-25(5-2)21(27)16-23-12-14-24(15-13-23)17-22(28)26-11-10-18(3)29-20-9-7-6-8-19(20)26/h6-9,18H,4-5,10-17H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide?
N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 418.61 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55462539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).