3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one

C18H21N5O2S2 — CID 86884033

IUPAC3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCN(Cc3cscn3)CC2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H21N5O2S2/c1-12-14-16(19-10-21(2)17(14)24)27-15(12)18(25)23-5-3-4-22(6-7-23)8-13-9-26-11-20-13/h9-11H,3-8H2,1-2H3
InChIKeyJLXONMSPVFQUPE-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.11
Rot. Bonds3

About 3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one

3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 86884033) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID86884033
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCN(Cc3cscn3)CC2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C18H21N5O2S2/c1-12-14-16(19-10-21(2)17(14)24)27-15(12)18(25)23-5-3-4-22(6-7-23)8-13-9-26-11-20-13/h9-11H,3-8H2,1-2H3
InChIKeyJLXONMSPVFQUPE-UHFFFAOYSA-N
XLogP2.11
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-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 3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one (CID 86884033) is 3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCCN(Cc3cscn3)CC2)sc2ncn(C)c(=O)c12.
What is the InChIKey of 3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JLXONMSPVFQUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-12-14-16(19-10-21(2)17(14)24)27-15(12)18(25)23-5-3-4-22(6-7-23)8-13-9-26-11-20-13/h9-11H,3-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one?
3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 403.53 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 86884033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).