(4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide

C13H20N4O2S2 — CID 74227217

IUPAC(4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide
SMILESCOC(C)(C)CCn1cc(NC(=O)[C@@H]2CSC(=S)N2)cn1
InChIInChI=1S/C13H20N4O2S2/c1-13(2,19-3)4-5-17-7-9(6-14-17)15-11(18)10-8-21-12(20)16-10/h6-7,10H,4-5,8H2,1-3H3,(H,15,18)(H,16,20)/t10-/m0/s1
InChIKeyIOYKJYWUUHYCRU-JTQLQIEISA-N
MW328.46 g/mol
LogP1.63
Rot. Bonds6

About (4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide

(4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide (PubChem CID 74227217) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide
PubChem CID74227217
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC Name(4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide
SMILESCOC(C)(C)CCn1cc(NC(=O)[C@@H]2CSC(=S)N2)cn1
InChIInChI=1S/C13H20N4O2S2/c1-13(2,19-3)4-5-17-7-9(6-14-17)15-11(18)10-8-21-12(20)16-10/h6-7,10H,4-5,8H2,1-3H3,(H,15,18)(H,16,20)/t10-/m0/s1
InChIKeyIOYKJYWUUHYCRU-JTQLQIEISA-N
XLogP1.63
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide
CID 4645676
3,6-dichloro-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]pyridazine-4-carboxamide
CID 6413541
(2S)-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolidine-2-carboxamide
CID 61179722
methyl 2-[4-(cyclobutanecarbonylamino)pyrazol-1-yl]acetate
CID 47291837
4-methoxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolidine-2-carboxamide
CID 61214194
4-tert-butyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]cyclohexane-1-carboxamide
CID 49088558
ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate
CID 103034259
(2S)-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]pyrrolidine-2-carboxamide
CID 61163094
(2S)-N-(1-ethylpyrazol-4-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119292192
N-(1-ethylpyrazol-4-yl)-4-methoxypyrrolidine-2-carboxamide
CID 61213731
N-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methyl-2-piperidin-3-ylpropanamide
CID 83034554
(2S)-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]piperidine-2-carboxamide
CID 103813844

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide (CID 74227217) is (4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide is COC(C)(C)CCn1cc(NC(=O)[C@@H]2CSC(=S)N2)cn1.
What is the InChIKey of (4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide?
The InChIKey is IOYKJYWUUHYCRU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O2S2/c1-13(2,19-3)4-5-17-7-9(6-14-17)15-11(18)10-8-21-12(20)16-10/h6-7,10H,4-5,8H2,1-3H3,(H,15,18)(H,16,20)/t10-/m0/s1.
What are the key properties of (4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide?
(4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 74227217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).