2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one

C14H22N2OS — CID 55262117

IUPAC2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one
SMILESCc1ncsc1CN(C)CC1CCCCCC1=O
InChIInChI=1S/C14H22N2OS/c1-11-14(18-10-15-11)9-16(2)8-12-6-4-3-5-7-13(12)17/h10,12H,3-9H2,1-2H3
InChIKeyAKPIZSAJLFJHID-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.03
Rot. Bonds4

About 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one

2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one (PubChem CID 55262117) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one
PubChem CID55262117
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one
SMILESCc1ncsc1CN(C)CC1CCCCCC1=O
InChIInChI=1S/C14H22N2OS/c1-11-14(18-10-15-11)9-16(2)8-12-6-4-3-5-7-13(12)17/h10,12H,3-9H2,1-2H3
InChIKeyAKPIZSAJLFJHID-UHFFFAOYSA-N
XLogP3.03
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one?
The IUPAC name of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one (CID 55262117) is 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one?
The canonical SMILES for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one is Cc1ncsc1CN(C)CC1CCCCCC1=O.
What is the InChIKey of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one?
The InChIKey is AKPIZSAJLFJHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-11-14(18-10-15-11)9-16(2)8-12-6-4-3-5-7-13(12)17/h10,12H,3-9H2,1-2H3.
What are the key properties of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one?
2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one has a molecular weight of 266.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]cycloheptan-1-one is sourced from PubChem (CID 55262117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).