N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide

C17H22N4OS3 — CID 9321735

IUPACN-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nn(CN2CCc3sccc3[C@H]2C)c(=S)s1)C1CC1
InChIInChI=1S/C17H22N4OS3/c1-3-15(22)21(12-4-5-12)16-18-20(17(23)25-16)10-19-8-6-14-13(11(19)2)7-9-24-14/h7,9,11-12H,3-6,8,10H2,1-2H3/t11-/m1/s1
InChIKeyMDJGGKRMYLIUFR-LLVKDONJSA-N
MW394.59 g/mol
LogP4.22
Rot. Bonds5

About N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 9321735) has the molecular formula C17H22N4OS3 and a molecular weight of 394.59 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID9321735
Molecular FormulaC17H22N4OS3
Molecular Weight394.59 g/mol
Exact Mass394.10
IUPAC NameN-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nn(CN2CCc3sccc3[C@H]2C)c(=S)s1)C1CC1
InChIInChI=1S/C17H22N4OS3/c1-3-15(22)21(12-4-5-12)16-18-20(17(23)25-16)10-19-8-6-14-13(11(19)2)7-9-24-14/h7,9,11-12H,3-6,8,10H2,1-2H3/t11-/m1/s1
InChIKeyMDJGGKRMYLIUFR-LLVKDONJSA-N
XLogP4.22
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide with MolForge

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Related Compounds

N-cyclopropyl-N-[4-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
CID 9320934
N-cyclopropyl-N-[4-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
CID 9232049
3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 47120277
N-methyl-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-propan-2-ylacetamide
CID 102555946
2-ethoxy-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid
CID 63068667
2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 9321146
1-ethyl-3-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9321548
methyl 2-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoate
CID 54939954
5-benzyl-3-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9321348
4-methyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9321608
N-ethyl-N,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 116655108
2-methyl-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-2-ol
CID 114495544

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide (CID 9321735) is N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nn(CN2CCc3sccc3[C@H]2C)c(=S)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is MDJGGKRMYLIUFR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N4OS3/c1-3-15(22)21(12-4-5-12)16-18-20(17(23)25-16)10-19-8-6-14-13(11(19)2)7-9-24-14/h7,9,11-12H,3-6,8,10H2,1-2H3/t11-/m1/s1.
What are the key properties of N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 394.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 9321735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).