N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide

C13H22N4OS — CID 118740407

IUPACN,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCN1CCN(Cc2cscn2)CC(C(=O)N(C)C)C1
InChIInChI=1S/C13H22N4OS/c1-15(2)13(18)11-6-16(3)4-5-17(7-11)8-12-9-19-10-14-12/h9-11H,4-8H2,1-3H3
InChIKeyKCNYBNQJFLEURH-UHFFFAOYSA-N
MW282.41 g/mol
LogP0.59
Rot. Bonds3

About N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide

N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide (PubChem CID 118740407) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide
PubChem CID118740407
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC NameN,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide
SMILESCN1CCN(Cc2cscn2)CC(C(=O)N(C)C)C1
InChIInChI=1S/C13H22N4OS/c1-15(2)13(18)11-6-16(3)4-5-17(7-11)8-12-9-19-10-14-12/h9-11H,4-8H2,1-3H3
InChIKeyKCNYBNQJFLEURH-UHFFFAOYSA-N
XLogP0.59
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide (CID 118740407) is N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide is CN1CCN(Cc2cscn2)CC(C(=O)N(C)C)C1.
What is the InChIKey of N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide?
The InChIKey is KCNYBNQJFLEURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-15(2)13(18)11-6-16(3)4-5-17(7-11)8-12-9-19-10-14-12/h9-11H,4-8H2,1-3H3.
What are the key properties of N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide?
N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide has a molecular weight of 282.41 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethyl-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 118740407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).