(5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide

C14H24N4OS — CID 99833778

IUPAC(5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H](CNC(=O)N1CCSCC[C@@H]1C)Cn1cccn1
InChIInChI=1S/C14H24N4OS/c1-12(11-17-6-3-5-16-17)10-15-14(19)18-7-9-20-8-4-13(18)2/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,15,19)/t12-,13+/m1/s1
InChIKeyJEDZBBABKLXZJI-OLZOCXBDSA-N
MW296.44 g/mol
LogP2.06
Rot. Bonds4

About (5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide

(5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide (PubChem CID 99833778) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is (5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide
PubChem CID99833778
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name(5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H](CNC(=O)N1CCSCC[C@@H]1C)Cn1cccn1
InChIInChI=1S/C14H24N4OS/c1-12(11-17-6-3-5-16-17)10-15-14(19)18-7-9-20-8-4-13(18)2/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,15,19)/t12-,13+/m1/s1
InChIKeyJEDZBBABKLXZJI-OLZOCXBDSA-N
XLogP2.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide with MolForge

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Related Compounds

4-(1-hydroxyethyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)piperidine-1-carboxamide
CID 111438395
4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide
CID 86802773
N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 129379800
N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 129379799
4-[3-hydroxypropyl(methyl)amino]-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]piperidine-1-carboxamide
CID 97317829
(3R)-3-anilino-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]piperidine-1-carboxamide
CID 97228827
3-amino-N-(2-methyl-3-pyrazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride
CID 119734111
(5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide
CID 99827842
(2S)-2-amino-4-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)pentanamide;hydrochloride
CID 119734157
5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97005865
methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254894
3-amino-N-(2-methyl-3-pyrazol-1-ylpropyl)cyclohexane-1-carboxamide;hydrochloride
CID 119734117

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide (CID 99833778) is (5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide is C[C@H](CNC(=O)N1CCSCC[C@@H]1C)Cn1cccn1.
What is the InChIKey of (5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is JEDZBBABKLXZJI-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-12(11-17-6-3-5-16-17)10-15-14(19)18-7-9-20-8-4-13(18)2/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,15,19)/t12-,13+/m1/s1.
What are the key properties of (5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide?
(5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 296.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99833778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).