N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide

C15H22N4O2S — CID 126834188

IUPACN-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCC1(C)CCN(C(=O)Nc2ccc(C3CC3)nn2)CCS1=O
InChIInChI=1S/C15H22N4O2S/c1-15(2)7-8-19(9-10-22(15)21)14(20)16-13-6-5-12(17-18-13)11-3-4-11/h5-6,11H,3-4,7-10H2,1-2H3,(H,16,18,20)
InChIKeyVCTLPNPETSLJSD-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.12
Rot. Bonds2

About N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide

N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide (PubChem CID 126834188) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
PubChem CID126834188
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC NameN-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
SMILESCC1(C)CCN(C(=O)Nc2ccc(C3CC3)nn2)CCS1=O
InChIInChI=1S/C15H22N4O2S/c1-15(2)7-8-19(9-10-22(15)21)14(20)16-13-6-5-12(17-18-13)11-3-4-11/h5-6,11H,3-4,7-10H2,1-2H3,(H,16,18,20)
InChIKeyVCTLPNPETSLJSD-UHFFFAOYSA-N
XLogP2.12
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-cyclopropylpyridazin-3-yl)-7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 128508405
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 128702374
N-(6-cyclopropylpyridazin-3-yl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 127624784
N-(6-cyclopropylpyridazin-3-yl)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 136554466
6-cyclobutyl-N-(6-cyclopropylpyridazin-3-yl)-1,4-oxazepane-4-carboxamide
CID 128508404
5-cyclopropyl-N-(6-cyclopropylpyridazin-3-yl)-1-methylpyrazole-4-carboxamide
CID 127326975
7,7-dimethyl-1-oxo-N-(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)-1,4-thiazepane-4-carboxamide
CID 154779578
(1R)-7,7-dimethyl-N-[2-(5-methylthiophen-2-yl)-3-pyridinyl]-1-oxo-1,4-thiazepane-4-carboxamide
CID 164630602
1-[(6-cyclopropyl-2-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122094283
N-(6-cyclopropylpyridazin-3-yl)-2-(3-fluorophenyl)morpholine-4-carboxamide
CID 127624710
N-[6-[(1R,3R)-3-(6-acetamidopyridazin-3-yl)cyclohexyl]pyridazin-3-yl]acetamide
CID 129135995
4-(6-cyclopropylpyridazin-3-yl)-N-phenylpiperazine-1-carboxamide
CID 122279690

Frequently Asked Questions

What is the IUPAC name of N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide (CID 126834188) is N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide is CC1(C)CCN(C(=O)Nc2ccc(C3CC3)nn2)CCS1=O.
What is the InChIKey of N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide?
The InChIKey is VCTLPNPETSLJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-15(2)7-8-19(9-10-22(15)21)14(20)16-13-6-5-12(17-18-13)11-3-4-11/h5-6,11H,3-4,7-10H2,1-2H3,(H,16,18,20).
What are the key properties of N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide?
N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide has a molecular weight of 322.43 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyclopropylpyridazin-3-yl)-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 126834188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).