1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone

C23H28ClN7OS — CID 164755822

IUPAC1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)N2CCN(N)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
InChIInChI=1S/C23H28ClN7OS/c1-13-14(2)33-23-20(13)21(16-4-6-17(24)7-5-16)28-18(22(26)31(23)15(3)25)12-19(32)29-8-10-30(27)11-9-29/h4-7,18,25-26H,8-12,27H2,1-3H3/b25-15+,26-22+/t18-/m0/s1
InChIKeyWFNTYTGFLHUIIP-OYQGLMNWSA-N
MW486.05 g/mol
LogP3.43
Rot. Bonds3

About 1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone

1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone (PubChem CID 164755822) has the molecular formula C23H28ClN7OS and a molecular weight of 486.05 g/mol. Its IUPAC name is 1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
PubChem CID164755822
Molecular FormulaC23H28ClN7OS
Molecular Weight486.05 g/mol
Exact Mass485.18
IUPAC Name1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)N2CCN(N)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
InChIInChI=1S/C23H28ClN7OS/c1-13-14(2)33-23-20(13)21(16-4-6-17(24)7-5-16)28-18(22(26)31(23)15(3)25)12-19(32)29-8-10-30(27)11-9-29/h4-7,18,25-26H,8-12,27H2,1-3H3/b25-15+,26-22+/t18-/m0/s1
InChIKeyWFNTYTGFLHUIIP-OYQGLMNWSA-N
XLogP3.43
TPSA112.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.05
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
CID 176728121
1-[4-[4-(5-aminopent-1-ynyl)-3-(hydroxymethyl)phenyl]piperazin-1-yl]-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
CID 176728019
tert-butyl 4-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]piperazine-1-carboxylate
CID 166878866
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-3-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 161361270
N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 144913632
3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid
CID 169247265
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-N-(2,2-difluoro-1,3-dihydroinden-5-yl)acetamide
CID 155017130
(E)-1-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-hydroxyethyl]piperazin-1-yl]-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 174283826
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(3,3-difluoropyrrolidin-1-yl)ethanone
CID 135300057
tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
CID 144913658
1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl 2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
CID 171795175
tert-butyl 2-[(3S)-5-[4-[2-(aminomethyl)cyclopropyl]phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
CID 177093049

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone?
The IUPAC name of 1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone (CID 164755822) is 1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone.
What is the SMILES notation for 1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone?
The canonical SMILES for 1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)N2CCN(N)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.
What is the InChIKey of 1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone?
The InChIKey is WFNTYTGFLHUIIP-OYQGLMNWSA-N. The full InChI is InChI=1S/C23H28ClN7OS/c1-13-14(2)33-23-20(13)21(16-4-6-17(24)7-5-16)28-18(22(26)31(23)15(3)25)12-19(32)29-8-10-30(27)11-9-29/h4-7,18,25-26H,8-12,27H2,1-3H3/b25-15+,26-22+/t18-/m0/s1.
What are the key properties of 1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone?
1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone has a molecular weight of 486.05 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone is sourced from PubChem (CID 164755822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).