1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C23H26N6O3S — CID 45162101

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCSc1ncccc1C(=O)N1CC(=O)N(Cc2cnn(C)c2)CC(OCc2ccncc2)C1
InChIInChI=1S/C23H26N6O3S/c1-27-11-18(10-26-27)12-28-13-19(32-16-17-5-8-24-9-6-17)14-29(15-21(28)30)23(31)20-4-3-7-25-22(20)33-2/h3-11,19H,12-16H2,1-2H3
InChIKeyDXINFHLZZBDMOZ-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.00
Rot. Bonds7

About 1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45162101) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45162101
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCSc1ncccc1C(=O)N1CC(=O)N(Cc2cnn(C)c2)CC(OCc2ccncc2)C1
InChIInChI=1S/C23H26N6O3S/c1-27-11-18(10-26-27)12-28-13-19(32-16-17-5-8-24-9-6-17)14-29(15-21(28)30)23(31)20-4-3-7-25-22(20)33-2/h3-11,19H,12-16H2,1-2H3
InChIKeyDXINFHLZZBDMOZ-UHFFFAOYSA-N
XLogP2.00
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26145780
(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26147464
4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45159149
4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161166
N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 26133940
methyl 3-[(6R)-2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate
CID 26140099
1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159435
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
(6R)-1-[(4-methoxyphenyl)methyl]-4-[(3R)-oxolane-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26136647
(6S)-1-[(4-methoxyphenyl)methyl]-4-[(3R)-oxolane-3-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26136646

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 45162101) is 1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is CSc1ncccc1C(=O)N1CC(=O)N(Cc2cnn(C)c2)CC(OCc2ccncc2)C1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is DXINFHLZZBDMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-27-11-18(10-26-27)12-28-13-19(32-16-17-5-8-24-9-6-17)14-29(15-21(28)30)23(31)20-4-3-7-25-22(20)33-2/h3-11,19H,12-16H2,1-2H3.
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 466.57 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45162101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).