(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

C17H27N5O3 — CID 124970749

IUPAC(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCc1nn(C)cc1C(=O)N1CCN(C2CCOCC2)C[C@H](C(N)=O)C1
InChIInChI=1S/C17H27N5O3/c1-12-15(11-20(2)19-12)17(24)22-6-5-21(9-13(10-22)16(18)23)14-3-7-25-8-4-14/h11,13-14H,3-10H2,1-2H3,(H2,18,23)/t13-/m0/s1
InChIKeyJSDDOMAXUGYIRF-ZDUSSCGKSA-N
MW349.44 g/mol
LogP-0.23
Rot. Bonds3

About (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 124970749) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID124970749
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCc1nn(C)cc1C(=O)N1CCN(C2CCOCC2)C[C@H](C(N)=O)C1
InChIInChI=1S/C17H27N5O3/c1-12-15(11-20(2)19-12)17(24)22-6-5-21(9-13(10-22)16(18)23)14-3-7-25-8-4-14/h11,13-14H,3-10H2,1-2H3,(H2,18,23)/t13-/m0/s1
InChIKeyJSDDOMAXUGYIRF-ZDUSSCGKSA-N
XLogP-0.23
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 124970749) is (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is Cc1nn(C)cc1C(=O)N1CCN(C2CCOCC2)C[C@H](C(N)=O)C1.
What is the InChIKey of (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is JSDDOMAXUGYIRF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-12-15(11-20(2)19-12)17(24)22-6-5-21(9-13(10-22)16(18)23)14-3-7-25-8-4-14/h11,13-14H,3-10H2,1-2H3,(H2,18,23)/t13-/m0/s1.
What are the key properties of (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 349.44 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124970749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).