N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

C20H20ClN3O3S — CID 71692079

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
SMILESC[C@@H]1NC(=O)c2ccccc2N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C20H20ClN3O3S/c1-13-20(27)24(17-5-3-2-4-16(17)19(26)23-13)12-18(25)22-10-11-28-15-8-6-14(21)7-9-15/h2-9,13H,10-12H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeySHHPUYFPEKFBAQ-ZDUSSCGKSA-N
MW417.92 g/mol
LogP2.71
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide (PubChem CID 71692079) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
PubChem CID71692079
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
SMILESC[C@@H]1NC(=O)c2ccccc2N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C20H20ClN3O3S/c1-13-20(27)24(17-5-3-2-4-16(17)19(26)23-13)12-18(25)22-10-11-28-15-8-6-14(21)7-9-15/h2-9,13H,10-12H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeySHHPUYFPEKFBAQ-ZDUSSCGKSA-N
XLogP2.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide
CID 71963608
N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
CID 71692350
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 18132156
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide
CID 71963603
N-(4-chlorophenyl)-2-[(3R)-2,5-dioxo-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
CID 96564219
N-(4-chlorophenyl)-2-[(3S)-2,5-dioxo-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
CID 71829706
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetamide
CID 47094363
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 28591795
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 31441330
1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 104650468
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 17408562
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 47008851

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide (CID 71692079) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide is C[C@@H]1NC(=O)c2ccccc2N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide?
The InChIKey is SHHPUYFPEKFBAQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-13-20(27)24(17-5-3-2-4-16(17)19(26)23-13)12-18(25)22-10-11-28-15-8-6-14(21)7-9-15/h2-9,13H,10-12H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide has a molecular weight of 417.92 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 71692079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).