[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

C16H21N3OS — CID 110114434

IUPAC[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1cnc(C2(C)CCN(C(=O)c3cccn3C)CC2)s1
InChIInChI=1S/C16H21N3OS/c1-12-11-17-15(21-12)16(2)6-9-19(10-7-16)14(20)13-5-4-8-18(13)3/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyILOAGUZKRHYRCJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.98
Rot. Bonds2

About [4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 110114434) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is [4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID110114434
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1cnc(C2(C)CCN(C(=O)c3cccn3C)CC2)s1
InChIInChI=1S/C16H21N3OS/c1-12-11-17-15(21-12)16(2)6-9-19(10-7-16)14(20)13-5-4-8-18(13)3/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyILOAGUZKRHYRCJ-UHFFFAOYSA-N
XLogP2.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 110114434) is [4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is Cc1cnc(C2(C)CCN(C(=O)c3cccn3C)CC2)s1.
What is the InChIKey of [4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is ILOAGUZKRHYRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-11-17-15(21-12)16(2)6-9-19(10-7-16)14(20)13-5-4-8-18(13)3/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of [4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 303.43 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 110114434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).