2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

C21H29N5OS2 — CID 134038614

IUPAC2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESCC1CCN(c2nnc(SC(C)C(=O)N3CCc4sccc4C3)n2C2CC2)CC1
InChIInChI=1S/C21H29N5OS2/c1-14-5-9-24(10-6-14)20-22-23-21(26(20)17-3-4-17)29-15(2)19(27)25-11-7-18-16(13-25)8-12-28-18/h8,12,14-15,17H,3-7,9-11,13H2,1-2H3
InChIKeyPHJQNOZZNJVNKS-UHFFFAOYSA-N
MW431.63 g/mol
LogP3.98
Rot. Bonds5

About 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (PubChem CID 134038614) has the molecular formula C21H29N5OS2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
PubChem CID134038614
Molecular FormulaC21H29N5OS2
Molecular Weight431.63 g/mol
Exact Mass431.18
IUPAC Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESCC1CCN(c2nnc(SC(C)C(=O)N3CCc4sccc4C3)n2C2CC2)CC1
InChIInChI=1S/C21H29N5OS2/c1-14-5-9-24(10-6-14)20-22-23-21(26(20)17-3-4-17)29-15(2)19(27)25-11-7-18-16(13-25)8-12-28-18/h8,12,14-15,17H,3-7,9-11,13H2,1-2H3
InChIKeyPHJQNOZZNJVNKS-UHFFFAOYSA-N
XLogP3.98
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 51319340
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 51308284
N-(4-bromophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688468
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42161636
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 75866290
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55486404
(2S)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40803822
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42886979
(2R)-N-(tert-butylcarbamoyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42334296
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 30328237
2-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 134037652
N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496364

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (CID 134038614) is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is CC1CCN(c2nnc(SC(C)C(=O)N3CCc4sccc4C3)n2C2CC2)CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The InChIKey is PHJQNOZZNJVNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS2/c1-14-5-9-24(10-6-14)20-22-23-21(26(20)17-3-4-17)29-15(2)19(27)25-11-7-18-16(13-25)8-12-28-18/h8,12,14-15,17H,3-7,9-11,13H2,1-2H3.
What are the key properties of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one has a molecular weight of 431.63 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 134038614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).