prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C17H18N4O3S2 — CID 3860060

IUPACprop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)Nc3ncc(C)s3)cs2)CC1
InChIInChI=1S/C17H18N4O3S2/c1-3-8-24-17(23)21-6-4-12(5-7-21)15-19-13(10-25-15)14(22)20-16-18-9-11(2)26-16/h1,9-10,12H,4-8H2,2H3,(H,18,20,22)
InChIKeyWZJCLDYPKAYCRA-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.11
Rot. Bonds4

About prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 3860060) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID3860060
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Nameprop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)Nc3ncc(C)s3)cs2)CC1
InChIInChI=1S/C17H18N4O3S2/c1-3-8-24-17(23)21-6-4-12(5-7-21)15-19-13(10-25-15)14(22)20-16-18-9-11(2)26-16/h1,9-10,12H,4-8H2,2H3,(H,18,20,22)
InChIKeyWZJCLDYPKAYCRA-UHFFFAOYSA-N
XLogP3.11
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 4656708
prop-2-ynyl 4-[4-(4-ethoxycarbonylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3691311
prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3459681
prop-2-ynyl 4-[4-[[[4-(dimethylamino)benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3329151
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 3809352
prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4658161
prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4999351
prop-2-ynyl 4-[4-(2,6-dimethylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3792950
prop-2-ynyl 4-[4-[(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3817392
prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3385715
prop-2-ynyl 4-[4-[[3-(1,3-oxazol-5-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3293054
prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3867742

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 3860060) is prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(c2nc(C(=O)Nc3ncc(C)s3)cs2)CC1.
What is the InChIKey of prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is WZJCLDYPKAYCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-3-8-24-17(23)21-6-4-12(5-7-21)15-19-13(10-25-15)14(22)20-16-18-9-11(2)26-16/h1,9-10,12H,4-8H2,2H3,(H,18,20,22).
What are the key properties of prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3860060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).