N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide

C16H19N5O3S2 — CID 55920328

IUPACN-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
SMILESCN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cnns2)c1
InChIInChI=1S/C16H19N5O3S2/c1-21-9-4-2-3-8-15(21)19-26(23,24)13-7-5-6-12(10-13)18-16(22)14-11-17-20-25-14/h5-7,10-11H,2-4,8-9H2,1H3,(H,18,22)/b19-15+
InChIKeyKVOIYYCFQSEKDZ-XDJHFCHBSA-N
MW393.49 g/mol
LogP2.38
Rot. Bonds4

About N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide

N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide (PubChem CID 55920328) has the molecular formula C16H19N5O3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
PubChem CID55920328
Molecular FormulaC16H19N5O3S2
Molecular Weight393.49 g/mol
Exact Mass393.09
IUPAC NameN-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
SMILESCN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cnns2)c1
InChIInChI=1S/C16H19N5O3S2/c1-21-9-4-2-3-8-15(21)19-26(23,24)13-7-5-6-12(10-13)18-16(22)14-11-17-20-25-14/h5-7,10-11H,2-4,8-9H2,1H3,(H,18,22)/b19-15+
InChIKeyKVOIYYCFQSEKDZ-XDJHFCHBSA-N
XLogP2.38
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 76867418
2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 55992434
4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
CID 60530494
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 78905603
2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 55992188
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 75895039
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide (CID 55920328) is N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide is CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cnns2)c1.
What is the InChIKey of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide?
The InChIKey is KVOIYYCFQSEKDZ-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H19N5O3S2/c1-21-9-4-2-3-8-15(21)19-26(23,24)13-7-5-6-12(10-13)18-16(22)14-11-17-20-25-14/h5-7,10-11H,2-4,8-9H2,1H3,(H,18,22)/b19-15+.
What are the key properties of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide?
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 55920328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).