3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide

C19H27N5O3S2 — CID 56544084

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCn1c(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n[nH]c1=S
InChIInChI=1S/C19H27N5O3S2/c1-23-17(21-22-19(23)28)14-20-18(25)11-8-15-6-9-16(10-7-15)29(26,27)24-12-4-2-3-5-13-24/h6-7,9-10H,2-5,8,11-14H2,1H3,(H,20,25)(H,22,28)
InChIKeyNCXOSUAWXLCBAZ-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.29
Rot. Bonds7

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 56544084) has the molecular formula C19H27N5O3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID56544084
Molecular FormulaC19H27N5O3S2
Molecular Weight437.59 g/mol
Exact Mass437.16
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESCn1c(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n[nH]c1=S
InChIInChI=1S/C19H27N5O3S2/c1-23-17(21-22-19(23)28)14-20-18(25)11-8-15-6-9-16(10-7-15)29(26,27)24-12-4-2-3-5-13-24/h6-7,9-10H,2-5,8,11-14H2,1H3,(H,20,25)(H,22,28)
InChIKeyNCXOSUAWXLCBAZ-UHFFFAOYSA-N
XLogP2.29
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 24646566
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
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3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide
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N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
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3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562799
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-(4-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 27052389
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562876
2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid
CID 119249808
methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate
CID 55732074
N-(3-aminopropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119405466
3-(4-piperidin-1-ylsulfonylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55484079

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (CID 56544084) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is Cn1c(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n[nH]c1=S.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is NCXOSUAWXLCBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S2/c1-23-17(21-22-19(23)28)14-20-18(25)11-8-15-6-9-16(10-7-15)29(26,27)24-12-4-2-3-5-13-24/h6-7,9-10H,2-5,8,11-14H2,1H3,(H,20,25)(H,22,28).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 437.59 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 56544084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).