2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile

C12H17N3S — CID 82515543

IUPAC2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile
SMILESCC1CCCN(Cc2nc(CC#N)cs2)C1
InChIInChI=1S/C12H17N3S/c1-10-3-2-6-15(7-10)8-12-14-11(4-5-13)9-16-12/h9-10H,2-4,6-8H2,1H3
InChIKeyBGZSYBBPFMPVMN-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.44
Rot. Bonds3

About 2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile

2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile (PubChem CID 82515543) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile
PubChem CID82515543
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile
SMILESCC1CCCN(Cc2nc(CC#N)cs2)C1
InChIInChI=1S/C12H17N3S/c1-10-3-2-6-15(7-10)8-12-14-11(4-5-13)9-16-12/h9-10H,2-4,6-8H2,1H3
InChIKeyBGZSYBBPFMPVMN-UHFFFAOYSA-N
XLogP2.44
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile
CID 82515282
N-methyl-1-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 82193978
2-[4-cyclopropyl-2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82437647
2-[2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-4-yl]acetonitrile
CID 82515340
2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
CID 82135670
2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboximidamide
CID 82515545
N-methyl-1-[4-[(4-methylazepan-1-yl)methyl]-1,3-thiazol-2-yl]methanamine
CID 63626664
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-3-ol
CID 61435144
N-methyl-1-[(4-propyl-1,3-thiazol-2-yl)methyl]piperidin-3-amine;hydrochloride
CID 120838062
N-(2-methylphenyl)-2-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 86976652
[4-methyl-2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]methanamine
CID 82427494
(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
CID 119831183

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile (CID 82515543) is 2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile is CC1CCCN(Cc2nc(CC#N)cs2)C1.
What is the InChIKey of 2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is BGZSYBBPFMPVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-10-3-2-6-15(7-10)8-12-14-11(4-5-13)9-16-12/h9-10H,2-4,6-8H2,1H3.
What are the key properties of 2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile?
2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 235.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 82515543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).