(6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

C19H24N4O3S — CID 26144928

IUPAC(6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)c2cscn2)CC1=O
InChIInChI=1S/C19H24N4O3S/c1-14(2)7-22-8-16(26-11-15-4-3-5-20-6-15)9-23(10-18(22)24)19(25)17-12-27-13-21-17/h3-6,12-14,16H,7-11H2,1-2H3/t16-/m0/s1
InChIKeyBNXZYIIPTPLFMY-INIZCTEOSA-N
MW388.49 g/mol
LogP2.06
Rot. Bonds6

About (6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

(6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one (PubChem CID 26144928) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
PubChem CID26144928
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name(6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)c2cscn2)CC1=O
InChIInChI=1S/C19H24N4O3S/c1-14(2)7-22-8-16(26-11-15-4-3-5-20-6-15)9-23(10-18(22)24)19(25)17-12-27-13-21-17/h3-6,12-14,16H,7-11H2,1-2H3/t16-/m0/s1
InChIKeyBNXZYIIPTPLFMY-INIZCTEOSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of (6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one (CID 26144928) is (6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one is CC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)c2cscn2)CC1=O.
What is the InChIKey of (6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
The InChIKey is BNXZYIIPTPLFMY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-14(2)7-22-8-16(26-11-15-4-3-5-20-6-15)9-23(10-18(22)24)19(25)17-12-27-13-21-17/h3-6,12-14,16H,7-11H2,1-2H3/t16-/m0/s1.
What are the key properties of (6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one?
(6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one has a molecular weight of 388.49 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26144928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).