[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate

C24H32N2O5S2 — CID 16565895

IUPAC[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
SMILESCCCN(C(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H32N2O5S2/c1-2-13-26(18-10-14-33(29,30)17-18)22(27)16-31-23(28)24(11-6-3-7-12-24)15-21-25-19-8-4-5-9-20(19)32-21/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3
InChIKeyRHHVREFJZCLKNN-UHFFFAOYSA-N
MW492.66 g/mol
LogP3.76
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate (PubChem CID 16565895) has the molecular formula C24H32N2O5S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
PubChem CID16565895
Molecular FormulaC24H32N2O5S2
Molecular Weight492.66 g/mol
Exact Mass492.18
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
SMILESCCCN(C(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H32N2O5S2/c1-2-13-26(18-10-14-33(29,30)17-18)22(27)16-31-23(28)24(11-6-3-7-12-24)15-21-25-19-8-4-5-9-20(19)32-21/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3
InChIKeyRHHVREFJZCLKNN-UHFFFAOYSA-N
XLogP3.76
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320387
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7756953
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 16565891
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782875
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790146
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027224
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16565359
1-(1,3-benzothiazol-2-ylmethyl)-N-butylcyclopentane-1-carboxamide
CID 43021084
N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxy-N-propylacetamide
CID 95586858
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882731
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882726
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 18280735

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate (CID 16565895) is [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate is CCCN(C(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The InChIKey is RHHVREFJZCLKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S2/c1-2-13-26(18-10-14-33(29,30)17-18)22(27)16-31-23(28)24(11-6-3-7-12-24)15-21-25-19-8-4-5-9-20(19)32-21/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate has a molecular weight of 492.66 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 16565895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).