ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide

C24H40N4O3S2 — CID 144612153

IUPACethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide
SMILESCC.CS(C)(C)CCOCn1cc(C(=O)NC2CCOCC2)c(-c2nc3c(s2)CCCC3)n1
InChIInChI=1S/C22H34N4O3S2.C2H6/c1-31(2,3)13-12-29-15-26-14-17(21(27)23-16-8-10-28-11-9-16)20(25-26)22-24-18-6-4-5-7-19(18)30-22;1-2/h14,16H,4-13,15H2,1-3H3,(H,23,27);1-2H3
InChIKeyVBNSZXUHUVKPRD-UHFFFAOYSA-N
MW496.74 g/mol
LogP4.49
Rot. Bonds8

About ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide

ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide (PubChem CID 144612153) has the molecular formula C24H40N4O3S2 and a molecular weight of 496.74 g/mol. Its IUPAC name is ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Nameethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide
PubChem CID144612153
Molecular FormulaC24H40N4O3S2
Molecular Weight496.74 g/mol
Exact Mass496.25
IUPAC Nameethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide
SMILESCC.CS(C)(C)CCOCn1cc(C(=O)NC2CCOCC2)c(-c2nc3c(s2)CCCC3)n1
InChIInChI=1S/C22H34N4O3S2.C2H6/c1-31(2,3)13-12-29-15-26-14-17(21(27)23-16-8-10-28-11-9-16)20(25-26)22-24-18-6-4-5-7-19(18)30-22;1-2/h14,16H,4-13,15H2,1-3H3,(H,23,27);1-2H3
InChIKeyVBNSZXUHUVKPRD-UHFFFAOYSA-N
XLogP4.49
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide
CID 90113349
2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone
CID 157386807
methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 19969982
N-(2-methoxyethyl)-2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxolan-3-amine
CID 82718173
2-methyl-N-(oxan-4-yl)-5-(pyrrolidin-1-ylmethyl)benzamide
CID 70845853
2-cyclopentyloxy-2-(4-morpholin-4-ylsulfonylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 87134383
4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-N-(oxan-4-yl)pyrimidine-5-carboxamide
CID 142592643
methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate
CID 19969910
2-amino-5-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 175443441
1-benzyl-N-cyclohexyl-3-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 9041373
4-amino-2-(diethylamino)-N-(oxan-4-yl)-1,3-thiazole-5-carboxamide
CID 116670476
2-amino-4-methoxy-N-(oxan-4-yl)benzamide
CID 89025989

Frequently Asked Questions

What is the IUPAC name of ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide?
The IUPAC name of ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide (CID 144612153) is ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide.
What is the SMILES notation for ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide?
The canonical SMILES for ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide is CC.CS(C)(C)CCOCn1cc(C(=O)NC2CCOCC2)c(-c2nc3c(s2)CCCC3)n1.
What is the InChIKey of ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide?
The InChIKey is VBNSZXUHUVKPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S2.C2H6/c1-31(2,3)13-12-29-15-26-14-17(21(27)23-16-8-10-28-11-9-16)20(25-26)22-24-18-6-4-5-7-19(18)30-22;1-2/h14,16H,4-13,15H2,1-3H3,(H,23,27);1-2H3.
What are the key properties of ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide?
ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide has a molecular weight of 496.74 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(oxan-4-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 144612153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).