4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one

C13H17N5OS2 — CID 103384690

IUPAC4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one
SMILESCc1nc(-c2c(N)nsc2N2CCCN(C)C(=O)C2)cs1
InChIInChI=1S/C13H17N5OS2/c1-8-15-9(7-20-8)11-12(14)16-21-13(11)18-5-3-4-17(2)10(19)6-18/h7H,3-6H2,1-2H3,(H2,14,16)
InChIKeyLOAUJEXGIWLGKX-UHFFFAOYSA-N
MW323.45 g/mol
LogP1.83
Rot. Bonds2

About 4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one

4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one (PubChem CID 103384690) has the molecular formula C13H17N5OS2 and a molecular weight of 323.45 g/mol. Its IUPAC name is 4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one
PubChem CID103384690
Molecular FormulaC13H17N5OS2
Molecular Weight323.45 g/mol
Exact Mass323.09
IUPAC Name4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one
SMILESCc1nc(-c2c(N)nsc2N2CCCN(C)C(=O)C2)cs1
InChIInChI=1S/C13H17N5OS2/c1-8-15-9(7-20-8)11-12(14)16-21-13(11)18-5-3-4-17(2)10(19)6-18/h7H,3-6H2,1-2H3,(H2,14,16)
InChIKeyLOAUJEXGIWLGKX-UHFFFAOYSA-N
XLogP1.83
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]piperidine-3-carboxamide
CID 103381037
4-(2-methyl-1,3-thiazol-4-yl)-5-(4-propan-2-ylpiperidin-1-yl)-1,2-thiazol-3-amine
CID 103505421
5-(3-methoxypiperidin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-3-amine
CID 103384750
4-(3-amino-4-methoxy-1,2-thiazol-5-yl)-1-methyl-1,4-diazepan-2-one
CID 103384693
4-(3-amino-4-ethylsulfonyl-1,2-thiazol-5-yl)-1-methyl-1,4-diazepan-2-one
CID 103365809
4-(3-amino-4-cyclopropyl-1,2-thiazol-5-yl)-1-methyl-1,4-diazepan-2-one
CID 103365815
4-(2-methyl-1,3-thiazol-4-yl)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-3-amine
CID 103378152
[1-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]pyrrolidin-3-yl]methanol
CID 103383882
5-(2-ethylthiomorpholin-4-yl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-3-amine
CID 103384426
4-(3-amino-4-cyclopropylsulfonyl-1,2-thiazol-5-yl)-1-methyl-1,4-diazepan-2-one
CID 103349871
4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
CID 103382767
[4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-6-methylmorpholin-2-yl]methanol
CID 103384839

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one (CID 103384690) is 4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one is Cc1nc(-c2c(N)nsc2N2CCCN(C)C(=O)C2)cs1.
What is the InChIKey of 4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is LOAUJEXGIWLGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS2/c1-8-15-9(7-20-8)11-12(14)16-21-13(11)18-5-3-4-17(2)10(19)6-18/h7H,3-6H2,1-2H3,(H2,14,16).
What are the key properties of 4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one?
4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 323.45 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 103384690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).