(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C25H29N5O3S — CID 26145780

IUPAC(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCSc1ccc(CC(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3ccncc3)C2)cc1
InChIInChI=1S/C25H29N5O3S/c1-28-13-21(12-27-28)14-29-15-22(33-18-20-7-9-26-10-8-20)16-30(17-25(29)32)24(31)11-19-3-5-23(34-2)6-4-19/h3-10,12-13,22H,11,14-18H2,1-2H3/t22-/m1/s1
InChIKeyURXRWKROLVQTRE-JOCHJYFZSA-N
MW479.61 g/mol
LogP2.54
Rot. Bonds8

About (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26145780) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26145780
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCSc1ccc(CC(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3ccncc3)C2)cc1
InChIInChI=1S/C25H29N5O3S/c1-28-13-21(12-27-28)14-29-15-22(33-18-20-7-9-26-10-8-20)16-30(17-25(29)32)24(31)11-19-3-5-23(34-2)6-4-19/h3-10,12-13,22H,11,14-18H2,1-2H3/t22-/m1/s1
InChIKeyURXRWKROLVQTRE-JOCHJYFZSA-N
XLogP2.54
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1-methylpyrazol-4-yl)methyl]-4-(2-methylsulfanylpyridine-3-carbonyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45162101
4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161671
(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226187
4-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45159149
(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
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45160154
(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
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
4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161166

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 26145780) is (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is CSc1ccc(CC(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3ccncc3)C2)cc1.
What is the InChIKey of (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is URXRWKROLVQTRE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-28-13-21(12-27-28)14-29-15-22(33-18-20-7-9-26-10-8-20)16-30(17-25(29)32)24(31)11-19-3-5-23(34-2)6-4-19/h3-10,12-13,22H,11,14-18H2,1-2H3/t22-/m1/s1.
What are the key properties of (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 479.61 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26145780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).