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

C16H27N5OS — CID 138808676

IUPAC[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
SMILESCN1CCCC(C(=O)N2CCCN(Cc3cnc(N)s3)CC2)C1
InChIInChI=1S/C16H27N5OS/c1-19-5-2-4-13(11-19)15(22)21-7-3-6-20(8-9-21)12-14-10-18-16(17)23-14/h10,13H,2-9,11-12H2,1H3,(H2,17,18)
InChIKeyMBUWGLQKDVPJDR-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.10
Rot. Bonds3

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

[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone (PubChem CID 138808676) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
PubChem CID138808676
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
SMILESCN1CCCC(C(=O)N2CCCN(Cc3cnc(N)s3)CC2)C1
InChIInChI=1S/C16H27N5OS/c1-19-5-2-4-13(11-19)15(22)21-7-3-6-20(8-9-21)12-14-10-18-16(17)23-14/h10,13H,2-9,11-12H2,1H3,(H2,17,18)
InChIKeyMBUWGLQKDVPJDR-UHFFFAOYSA-N
XLogP1.10
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 120901470
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-cyclopentylethanone;hydrochloride
CID 120903273
[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 120899146
5-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120897629
[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 134707551
(1-methylpiperidin-3-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134708975
4-[(2-amino-1,3-thiazol-5-yl)methyl]-N-tert-butylpiperazine-1-carboxamide
CID 120903889
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 120898176
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 120901218
2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137334393
5-[(4-propylazepan-1-yl)methyl]-1,3-thiazol-2-amine
CID 79772441
[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 134697790

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
The IUPAC name of [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone (CID 138808676) is [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
The canonical SMILES for [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone is CN1CCCC(C(=O)N2CCCN(Cc3cnc(N)s3)CC2)C1.
What is the InChIKey of [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
The InChIKey is MBUWGLQKDVPJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-19-5-2-4-13(11-19)15(22)21-7-3-6-20(8-9-21)12-14-10-18-16(17)23-14/h10,13H,2-9,11-12H2,1H3,(H2,17,18).
What are the key properties of [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone has a molecular weight of 337.49 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone is sourced from PubChem (CID 138808676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).