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

C9H14N4OS — CID 62999023

IUPAC1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one
SMILESNCc1cnc(N2CCNC(=O)CC2)s1
InChIInChI=1S/C9H14N4OS/c10-5-7-6-12-9(15-7)13-3-1-8(14)11-2-4-13/h6H,1-5,10H2,(H,11,14)
InChIKeyOTYHBOPHNLLROY-UHFFFAOYSA-N
MW226.30 g/mol
LogP-0.07
Rot. Bonds2

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

1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one (PubChem CID 62999023) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one
PubChem CID62999023
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one
SMILESNCc1cnc(N2CCNC(=O)CC2)s1
InChIInChI=1S/C9H14N4OS/c10-5-7-6-12-9(15-7)13-3-1-8(14)11-2-4-13/h6H,1-5,10H2,(H,11,14)
InChIKeyOTYHBOPHNLLROY-UHFFFAOYSA-N
XLogP-0.07
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one (CID 62999023) is 1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one is NCc1cnc(N2CCNC(=O)CC2)s1.
What is the InChIKey of 1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one?
The InChIKey is OTYHBOPHNLLROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c10-5-7-6-12-9(15-7)13-3-1-8(14)11-2-4-13/h6H,1-5,10H2,(H,11,14).
What are the key properties of 1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one?
1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one has a molecular weight of 226.30 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-1,3-thiazol-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 62999023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).