2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide

C12H20N4OS — CID 55121255

IUPAC2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
SMILESCc1ncc(CNC(=O)CN2CCCNCC2)s1
InChIInChI=1S/C12H20N4OS/c1-10-14-7-11(18-10)8-15-12(17)9-16-5-2-3-13-4-6-16/h7,13H,2-6,8-9H2,1H3,(H,15,17)
InChIKeyMDBLIHJMOYYHIV-UHFFFAOYSA-N
MW268.39 g/mol
LogP0.36
Rot. Bonds4

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

2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide (PubChem CID 55121255) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
PubChem CID55121255
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
SMILESCc1ncc(CNC(=O)CN2CCCNCC2)s1
InChIInChI=1S/C12H20N4OS/c1-10-14-7-11(18-10)8-15-12(17)9-16-5-2-3-13-4-6-16/h7,13H,2-6,8-9H2,1H3,(H,15,17)
InChIKeyMDBLIHJMOYYHIV-UHFFFAOYSA-N
XLogP0.36
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 62838697
2-(1,4-diazepan-1-yl)-N-(1,2-oxazol-3-ylmethyl)acetamide
CID 81171334
2-(1,4-diazepan-1-yl)-N-(1H-imidazol-2-ylmethyl)acetamide
CID 64530362
2-(1,4-diazepan-1-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 106047483
2-(1,4-diazepan-1-yl)-N-[(4-hydroxyphenyl)methyl]acetamide
CID 114332159
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 43162513
2-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 61280250
N-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119861838
2-(1,4-diazepan-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 62838248
2-(1,4-diazepan-1-yl)acetohydrazide
CID 63577135
N-[(4-cyanophenyl)methyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62837229
3,3-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 86825746

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide (CID 55121255) is 2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide is Cc1ncc(CNC(=O)CN2CCCNCC2)s1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The InChIKey is MDBLIHJMOYYHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-10-14-7-11(18-10)8-15-12(17)9-16-5-2-3-13-4-6-16/h7,13H,2-6,8-9H2,1H3,(H,15,17).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide?
2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide has a molecular weight of 268.39 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide is sourced from PubChem (CID 55121255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).