N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide

C19H26N4O3S2 — CID 9240946

IUPACN-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nn(CN(C)Cc2ccc(OC)cc2OC)c(=S)s1)C1CC1
InChIInChI=1S/C19H26N4O3S2/c1-5-17(24)23(14-7-8-14)18-20-22(19(27)28-18)12-21(2)11-13-6-9-15(25-3)10-16(13)26-4/h6,9-10,14H,5,7-8,11-12H2,1-4H3
InChIKeyPQMLJJHANZHGRU-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.69
Rot. Bonds9

About N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 9240946) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID9240946
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC NameN-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nn(CN(C)Cc2ccc(OC)cc2OC)c(=S)s1)C1CC1
InChIInChI=1S/C19H26N4O3S2/c1-5-17(24)23(14-7-8-14)18-20-22(19(27)28-18)12-21(2)11-13-6-9-15(25-3)10-16(13)26-4/h6,9-10,14H,5,7-8,11-12H2,1-4H3
InChIKeyPQMLJJHANZHGRU-UHFFFAOYSA-N
XLogP3.69
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
N-[(2,4-dimethoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2838290
2-[cyclopropyl-[2-(2,4-dimethoxyphenyl)acetyl]amino]acetic acid
CID 60827055
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetamide
CID 34960365
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
3-benzoyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3-thiazolidine-4-carboxamide
CID 55511939
4-N-[(2,4-dimethoxyphenyl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121517
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
5-[(2,4-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236585
2-(2,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 60651948
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide (CID 9240946) is N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nn(CN(C)Cc2ccc(OC)cc2OC)c(=S)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is PQMLJJHANZHGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-5-17(24)23(14-7-8-14)18-20-22(19(27)28-18)12-21(2)11-13-6-9-15(25-3)10-16(13)26-4/h6,9-10,14H,5,7-8,11-12H2,1-4H3.
What are the key properties of N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide?
N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 422.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 9240946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).