[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone

C12H18N4OS2 — CID 116663176

IUPAC[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone
SMILESNc1nc(NC2CC2)sc1C(=O)N1CCCSCC1
InChIInChI=1S/C12H18N4OS2/c13-10-9(19-12(15-10)14-8-2-3-8)11(17)16-4-1-6-18-7-5-16/h8H,1-7,13H2,(H,14,15)
InChIKeyGIFNKYPYCZWGTL-UHFFFAOYSA-N
MW298.44 g/mol
LogP1.88
Rot. Bonds3

About [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone

[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 116663176) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone
PubChem CID116663176
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC Name[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone
SMILESNc1nc(NC2CC2)sc1C(=O)N1CCCSCC1
InChIInChI=1S/C12H18N4OS2/c13-10-9(19-12(15-10)14-8-2-3-8)11(17)16-4-1-6-18-7-5-16/h8H,1-7,13H2,(H,14,15)
InChIKeyGIFNKYPYCZWGTL-UHFFFAOYSA-N
XLogP1.88
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone (CID 116663176) is [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone is Nc1nc(NC2CC2)sc1C(=O)N1CCCSCC1.
What is the InChIKey of [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is GIFNKYPYCZWGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS2/c13-10-9(19-12(15-10)14-8-2-3-8)11(17)16-4-1-6-18-7-5-16/h8H,1-7,13H2,(H,14,15).
What are the key properties of [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone?
[4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 298.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(cyclopropylamino)-1,3-thiazol-5-yl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 116663176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).