[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone

C12H20N4OS — CID 116669119

IUPAC[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone
SMILESCNc1nc(N)c(C(=O)N2CCCCCCC2)s1
InChIInChI=1S/C12H20N4OS/c1-14-12-15-10(13)9(18-12)11(17)16-7-5-3-2-4-6-8-16/h2-8,13H2,1H3,(H,14,15)
InChIKeyCIIXAGKUBWRQSS-UHFFFAOYSA-N
MW268.39 g/mol
LogP2.17
Rot. Bonds2

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

[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone (PubChem CID 116669119) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone
PubChem CID116669119
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone
SMILESCNc1nc(N)c(C(=O)N2CCCCCCC2)s1
InChIInChI=1S/C12H20N4OS/c1-14-12-15-10(13)9(18-12)11(17)16-7-5-3-2-4-6-8-16/h2-8,13H2,1H3,(H,14,15)
InChIKeyCIIXAGKUBWRQSS-UHFFFAOYSA-N
XLogP2.17
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 116667406
[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(azepan-1-yl)methanone
CID 116667849
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-piperazin-1-ylmethanone
CID 116662866
1-[4-amino-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidine-3-carboxamide
CID 116667373
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 110386308
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 116663334
[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 116667409
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone
CID 116670458
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone
CID 116672505
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-propoxypiperidin-1-yl)methanone
CID 116664218
(4-amino-2-piperidin-1-yl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 116667420
(4-amino-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-piperidin-1-ylmethanone
CID 116665909

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone?
The IUPAC name of [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone (CID 116669119) is [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone.
What is the SMILES notation for [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone?
The canonical SMILES for [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone is CNc1nc(N)c(C(=O)N2CCCCCCC2)s1.
What is the InChIKey of [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone?
The InChIKey is CIIXAGKUBWRQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-14-12-15-10(13)9(18-12)11(17)16-7-5-3-2-4-6-8-16/h2-8,13H2,1H3,(H,14,15).
What are the key properties of [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone?
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone has a molecular weight of 268.39 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone is sourced from PubChem (CID 116669119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).