1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C18H27N5OS — CID 70782677

IUPAC1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCN(C)Cc1nnc(C2CCN(C(=O)CCc3cccs3)CC2)n1C
InChIInChI=1S/C18H27N5OS/c1-21(2)13-16-19-20-18(22(16)3)14-8-10-23(11-9-14)17(24)7-6-15-5-4-12-25-15/h4-5,12,14H,6-11,13H2,1-3H3
InChIKeyMTOVDUHKJPQISE-UHFFFAOYSA-N
MW361.52 g/mol
LogP2.28
Rot. Bonds6

About 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 70782677) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID70782677
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCN(C)Cc1nnc(C2CCN(C(=O)CCc3cccs3)CC2)n1C
InChIInChI=1S/C18H27N5OS/c1-21(2)13-16-19-20-18(22(16)3)14-8-10-23(11-9-14)17(24)7-6-15-5-4-12-25-15/h4-5,12,14H,6-11,13H2,1-3H3
InChIKeyMTOVDUHKJPQISE-UHFFFAOYSA-N
XLogP2.28
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide
CID 145984727
US10167299, Example 1
CID 118219304
US10167299, Example 13
CID 122668258
US10167299, Example 2
CID 118219301
US10167299, Example 17
CID 122668227
US10167299, Example 15
CID 122668256
US10167299, Example 16
CID 126585471
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 45819109
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 53505310
(5-Ethylthiophen-2-yl)-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53552938
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethyl-2-phenylsulfanylbutanamide
CID 53557586
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53609031

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 70782677) is 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is CN(C)Cc1nnc(C2CCN(C(=O)CCc3cccs3)CC2)n1C.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is MTOVDUHKJPQISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-21(2)13-16-19-20-18(22(16)3)14-8-10-23(11-9-14)17(24)7-6-15-5-4-12-25-15/h4-5,12,14H,6-11,13H2,1-3H3.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 361.52 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 70782677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).