(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide

C18H30N4O2 — CID 124885821

IUPAC(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)N[C@H](C)[C@H]1CCOC1
InChIInChI=1S/C18H30N4O2/c1-12(15-8-10-24-11-15)19-18(23)22-9-6-4-5-7-16(22)17-13(2)20-21-14(17)3/h12,15-16H,4-11H2,1-3H3,(H,19,23)(H,20,21)/t12-,15+,16+/m1/s1
InChIKeyYOWNXAWIZHEOQK-KCXAZCMYSA-N
MW334.46 g/mol
LogP3.08
Rot. Bonds3

About (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide

(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide (PubChem CID 124885821) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide
PubChem CID124885821
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)N[C@H](C)[C@H]1CCOC1
InChIInChI=1S/C18H30N4O2/c1-12(15-8-10-24-11-15)19-18(23)22-9-6-4-5-7-16(22)17-13(2)20-21-14(17)3/h12,15-16H,4-11H2,1-3H3,(H,19,23)(H,20,21)/t12-,15+,16+/m1/s1
InChIKeyYOWNXAWIZHEOQK-KCXAZCMYSA-N
XLogP3.08
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide
CID 98574717
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane-1-carboxamide
CID 97257536
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2S)-2-[(3R)-3-methylmorpholin-4-yl]propyl]pyrrolidine-1-carboxamide
CID 129446030
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide
CID 75475872
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(oxolan-2-yl)propyl]pyrrolidine-1-carboxamide
CID 84596088
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide
CID 75501149
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2R)-4-methoxy-4-methylpentan-2-yl]pyrrolidine-1-carboxamide
CID 97333211
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3,3,3-trifluoropropyl)azepane-1-carboxamide
CID 99853243
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
CID 75519025
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-pyridin-2-ylazepane-1-carboxamide
CID 97158690
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide
CID 99820987
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
CID 98574743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide?
The IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide (CID 124885821) is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide?
The canonical SMILES for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide is Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)N[C@H](C)[C@H]1CCOC1.
What is the InChIKey of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide?
The InChIKey is YOWNXAWIZHEOQK-KCXAZCMYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-12(15-8-10-24-11-15)19-18(23)22-9-6-4-5-7-16(22)17-13(2)20-21-14(17)3/h12,15-16H,4-11H2,1-3H3,(H,19,23)(H,20,21)/t12-,15+,16+/m1/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide?
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide is sourced from PubChem (CID 124885821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).