N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C18H24N4O3S3 — CID 646359

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1
InChIInChI=1S/C18H24N4O3S3/c1-13(26-18-21-20-14(2)27-18)17(23)19-15-7-9-16(10-8-15)28(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,23)
InChIKeySMZZGBHEOZRTPA-UHFFFAOYSA-N
MW440.62 g/mol
LogP3.53
Rot. Bonds6

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 646359) has the molecular formula C18H24N4O3S3 and a molecular weight of 440.62 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID646359
Molecular FormulaC18H24N4O3S3
Molecular Weight440.62 g/mol
Exact Mass440.10
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1
InChIInChI=1S/C18H24N4O3S3/c1-13(26-18-21-20-14(2)27-18)17(23)19-15-7-9-16(10-8-15)28(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,23)
InChIKeySMZZGBHEOZRTPA-UHFFFAOYSA-N
XLogP3.53
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-(((5-Methyl-1,3,4-thiadiazol-2-yl)amino)sulphonyl)phenyl)acetamide
CID 791566
N-(4-(((5-Ethyl-1,3,4-thiadiazol-2-yl)amino)sulfonyl)phenyl)acetamide
CID 745569
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 15945356
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3980077
N-[4-(Azepane-1-sulfonyl)-phenyl]-2-(4,5-dihydro-thiazol-2-ylsulfanyl)-acetamide
CID 645851
2-(5-Methyl-[1,3,4]thiadiazol-2-ylsulfanyl)-N-[4-(piperidine-1-sulfonyl)-phenyl]-propionamide
CID 646953
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2507451
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532393
N-(4-Cyclohexylsulfamoyl-phenyl)-2-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanyl)-propionamide
CID 3221364
n-{4-[(5-Butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}acetamide
CID 229358
N-(4-(N-(5-Methyl-1,3,4-thiadiazol-2-yl)sulfamoyl)phenyl)decanamide
CID 53326303
N-[4-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 646359) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is Cc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is SMZZGBHEOZRTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S3/c1-13(26-18-21-20-14(2)27-18)17(23)19-15-7-9-16(10-8-15)28(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12H2,1-2H3,(H,19,23).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 440.62 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 646359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).