(6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

C17H27N5O3 — CID 124940394

IUPAC(6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCc1cnn(CC(=O)N2CCN(C3CCOCC3)C[C@H](C(N)=O)C2)c1
InChIInChI=1S/C17H27N5O3/c1-13-8-19-22(9-13)12-16(23)21-5-4-20(10-14(11-21)17(18)24)15-2-6-25-7-3-15/h8-9,14-15H,2-7,10-12H2,1H3,(H2,18,24)/t14-/m0/s1
InChIKeyAFYBJFKILKMNAS-AWEZNQCLSA-N
MW349.44 g/mol
LogP-0.38
Rot. Bonds4

About (6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

(6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 124940394) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is (6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID124940394
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name(6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCc1cnn(CC(=O)N2CCN(C3CCOCC3)C[C@H](C(N)=O)C2)c1
InChIInChI=1S/C17H27N5O3/c1-13-8-19-22(9-13)12-16(23)21-5-4-20(10-14(11-21)17(18)24)15-2-6-25-7-3-15/h8-9,14-15H,2-7,10-12H2,1H3,(H2,18,24)/t14-/m0/s1
InChIKeyAFYBJFKILKMNAS-AWEZNQCLSA-N
XLogP-0.38
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124970749
1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 97026533
1-(3-hydroxyazetidin-1-yl)-2-(4-methylpyrazol-1-yl)ethanone
CID 156799354
1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110128457
1-[2-(4-methylpyrazol-1-yl)acetyl]piperidine-4-carbohydrazide
CID 55213875
(6S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124942903
1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110065869
2-(4-methylpyrazol-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 146126134
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
(6S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125025309
1-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124996250

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 124940394) is (6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is Cc1cnn(CC(=O)N2CCN(C3CCOCC3)C[C@H](C(N)=O)C2)c1.
What is the InChIKey of (6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is AFYBJFKILKMNAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-13-8-19-22(9-13)12-16(23)21-5-4-20(10-14(11-21)17(18)24)15-2-6-25-7-3-15/h8-9,14-15H,2-7,10-12H2,1H3,(H2,18,24)/t14-/m0/s1.
What are the key properties of (6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
(6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 349.44 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124940394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).