(3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide

C15H26N4O2S — CID 124621844

IUPAC(3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide
SMILESCOC[C@H](C)n1ccc(NC(=O)N2CCCC[C@H](SC)C2)n1
InChIInChI=1S/C15H26N4O2S/c1-12(11-21-2)19-9-7-14(17-19)16-15(20)18-8-5-4-6-13(10-18)22-3/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H,16,17,20)/t12-,13-/m0/s1
InChIKeyHQVXBQUXDNUUEK-STQMWFEESA-N
MW326.47 g/mol
LogP2.84
Rot. Bonds5

About (3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide

(3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide (PubChem CID 124621844) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is (3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide
PubChem CID124621844
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name(3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide
SMILESCOC[C@H](C)n1ccc(NC(=O)N2CCCC[C@H](SC)C2)n1
InChIInChI=1S/C15H26N4O2S/c1-12(11-21-2)19-9-7-14(17-19)16-15(20)18-8-5-4-6-13(10-18)22-3/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H,16,17,20)/t12-,13-/m0/s1
InChIKeyHQVXBQUXDNUUEK-STQMWFEESA-N
XLogP2.84
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide with MolForge

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Related Compounds

methyl (3S)-1-[[1-[(2R)-1-methoxypropan-2-yl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylate
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N-(4-methyl-2-pyridinyl)-3-methylsulfanylazepane-1-carboxamide
CID 75503755
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(3S)-N-(2-anilino-2-oxoethyl)-3-methylsulfanylazepane-1-carboxamide
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3,5-difluoro-2-hydroxy-N-[1-(1-methoxypropan-2-yl)pyrazol-3-yl]benzamide
CID 138027112
4-[[1-(1-methoxypropan-2-yl)pyrazol-3-yl]carbamoylamino]-5-phenylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide?
The IUPAC name of (3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide (CID 124621844) is (3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide.
What is the SMILES notation for (3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide?
The canonical SMILES for (3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide is COC[C@H](C)n1ccc(NC(=O)N2CCCC[C@H](SC)C2)n1.
What is the InChIKey of (3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide?
The InChIKey is HQVXBQUXDNUUEK-STQMWFEESA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-12(11-21-2)19-9-7-14(17-19)16-15(20)18-8-5-4-6-13(10-18)22-3/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H,16,17,20)/t12-,13-/m0/s1.
What are the key properties of (3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide?
(3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide has a molecular weight of 326.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-[(2S)-1-methoxypropan-2-yl]pyrazol-3-yl]-3-methylsulfanylazepane-1-carboxamide is sourced from PubChem (CID 124621844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).