methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate

C16H22N2O3S3 — CID 75456501

IUPACmethyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CC2CSCCS2)nc1C1CCCC1
InChIInChI=1S/C16H22N2O3S3/c1-21-15(20)14-13(10-4-2-3-5-10)18-16(24-14)17-12(19)8-11-9-22-6-7-23-11/h10-11H,2-9H2,1H3,(H,17,18,19)
InChIKeyATYQSFOVEZYOGC-UHFFFAOYSA-N
MW386.56 g/mol
LogP3.76
Rot. Bonds5

About methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 75456501) has the molecular formula C16H22N2O3S3 and a molecular weight of 386.56 g/mol. Its IUPAC name is methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID75456501
Molecular FormulaC16H22N2O3S3
Molecular Weight386.56 g/mol
Exact Mass386.08
IUPAC Namemethyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CC2CSCCS2)nc1C1CCCC1
InChIInChI=1S/C16H22N2O3S3/c1-21-15(20)14-13(10-4-2-3-5-10)18-16(24-14)17-12(19)8-11-9-22-6-7-23-11/h10-11H,2-9H2,1H3,(H,17,18,19)
InChIKeyATYQSFOVEZYOGC-UHFFFAOYSA-N
XLogP3.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate (CID 75456501) is methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CC2CSCCS2)nc1C1CCCC1.
What is the InChIKey of methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is ATYQSFOVEZYOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S3/c1-21-15(20)14-13(10-4-2-3-5-10)18-16(24-14)17-12(19)8-11-9-22-6-7-23-11/h10-11H,2-9H2,1H3,(H,17,18,19).
What are the key properties of methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 386.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopentyl-2-[[2-(1,4-dithian-2-yl)acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 75456501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).