(2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

C16H27N5O3 — CID 125173755

IUPAC(2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCc1c(NC(=O)N2CCCO[C@@H](CN3CCOCC3)C2)cnn1C
InChIInChI=1S/C16H27N5O3/c1-13-15(10-17-19(13)2)18-16(22)21-4-3-7-24-14(12-21)11-20-5-8-23-9-6-20/h10,14H,3-9,11-12H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyCVZFLRLXHKFKLQ-AWEZNQCLSA-N
MW337.42 g/mol
LogP0.68
Rot. Bonds3

About (2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

(2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 125173755) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
PubChem CID125173755
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name(2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCc1c(NC(=O)N2CCCO[C@@H](CN3CCOCC3)C2)cnn1C
InChIInChI=1S/C16H27N5O3/c1-13-15(10-17-19(13)2)18-16(22)21-4-3-7-24-14(12-21)11-20-5-8-23-9-6-20/h10,14H,3-9,11-12H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyCVZFLRLXHKFKLQ-AWEZNQCLSA-N
XLogP0.68
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide (CID 125173755) is (2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide is Cc1c(NC(=O)N2CCCO[C@@H](CN3CCOCC3)C2)cnn1C.
What is the InChIKey of (2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is CVZFLRLXHKFKLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-13-15(10-17-19(13)2)18-16(22)21-4-3-7-24-14(12-21)11-20-5-8-23-9-6-20/h10,14H,3-9,11-12H2,1-2H3,(H,18,22)/t14-/m0/s1.
What are the key properties of (2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide?
(2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,5-dimethylpyrazol-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 125173755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).