N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide

C17H21ClN4O2S2 — CID 3727397

IUPACN-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)C2CSC(=S)N2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C17H21ClN4O2S2/c18-12-4-1-2-5-13(12)19-15(23)10-21-6-3-7-22(9-8-21)16(24)14-11-26-17(25)20-14/h1-2,4-5,14H,3,6-11H2,(H,19,23)(H,20,25)
InChIKeyXCYWAIACPQZFJD-UHFFFAOYSA-N
MW412.97 g/mol
LogP1.80
Rot. Bonds4

About N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 3727397) has the molecular formula C17H21ClN4O2S2 and a molecular weight of 412.97 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID3727397
Molecular FormulaC17H21ClN4O2S2
Molecular Weight412.97 g/mol
Exact Mass412.08
IUPAC NameN-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)C2CSC(=S)N2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C17H21ClN4O2S2/c18-12-4-1-2-5-13(12)19-15(23)10-21-6-3-7-22(9-8-21)16(24)14-11-26-17(25)20-14/h1-2,4-5,14H,3,6-11H2,(H,19,23)(H,20,25)
InChIKeyXCYWAIACPQZFJD-UHFFFAOYSA-N
XLogP1.80
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 9372273
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CID 24832355
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
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2-[4-(4-tert-butylcyclohexanecarbonyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 40709587
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CID 8799844
N-(2-chlorophenyl)-2-[4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8799834
2-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 43058782
2-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 119833649
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
4-[2-(2-chloroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17447421
N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9214799
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(cyclohexylmethyl)acetamide
CID 9434473

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 3727397) is N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(C(=O)C2CSC(=S)N2)CC1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is XCYWAIACPQZFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S2/c18-12-4-1-2-5-13(12)19-15(23)10-21-6-3-7-22(9-8-21)16(24)14-11-26-17(25)20-14/h1-2,4-5,14H,3,6-11H2,(H,19,23)(H,20,25).
What are the key properties of N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 412.97 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-(2-sulfanylidene-1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3727397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).