(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

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

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Related Compounds

(6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124940394
(6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide
CID 124977669
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 155998395
1-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethylazetidine-3-carboxamide
CID 73440376
(6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124942903
(6S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125025309
[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802318
(3S)-N-cyclopentyl-1-(1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 92633358
(4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802438
1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 127247881
1-(oxan-4-yl)-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 127245468
(1,3-dimethylpyrazol-4-yl)-[3-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 102801015

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).