N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide

C25H36N4O2S2 — CID 88998086

IUPACN-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide
SMILESO=C(CSC1CN=C(NC(=O)N(C2CCCCC2)C2CCCCC2)S1)NCc1ccccc1
InChIInChI=1S/C25H36N4O2S2/c30-22(26-16-19-10-4-1-5-11-19)18-32-23-17-27-24(33-23)28-25(31)29(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1,4-5,10-11,20-21,23H,2-3,6-9,12-18H2,(H,26,30)(H,27,28,31)
InChIKeyTUYGJUHJUCDYCE-UHFFFAOYSA-N
MW488.72 g/mol
LogP5.14
Rot. Bonds7

About N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide

N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide (PubChem CID 88998086) has the molecular formula C25H36N4O2S2 and a molecular weight of 488.72 g/mol. Its IUPAC name is N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide
PubChem CID88998086
Molecular FormulaC25H36N4O2S2
Molecular Weight488.72 g/mol
Exact Mass488.23
IUPAC NameN-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide
SMILESO=C(CSC1CN=C(NC(=O)N(C2CCCCC2)C2CCCCC2)S1)NCc1ccccc1
InChIInChI=1S/C25H36N4O2S2/c30-22(26-16-19-10-4-1-5-11-19)18-32-23-17-27-24(33-23)28-25(31)29(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1,4-5,10-11,20-21,23H,2-3,6-9,12-18H2,(H,26,30)(H,27,28,31)
InChIKeyTUYGJUHJUCDYCE-UHFFFAOYSA-N
XLogP5.14
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-phenylmethyl]acetamide
CID 1811624
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2942184
N-benzhydryl-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide
CID 2340303
N-benzyl-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3311767
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]thio}-N-benzylpropanamide
CID 4917997
N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259015
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-benzylacetamide
CID 1265641
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(1-phenylethyl)acetamide
CID 3511427
N-benzhydryl-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 2340300
2-[(4-benzyl-5-benzylimino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 4966431
1-Benzhydryl-3-(4,5-dihydrothiazol-2-yl)urea
CID 2356372
2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 4387048

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide (CID 88998086) is N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide is O=C(CSC1CN=C(NC(=O)N(C2CCCCC2)C2CCCCC2)S1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide?
The InChIKey is TUYGJUHJUCDYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S2/c30-22(26-16-19-10-4-1-5-11-19)18-32-23-17-27-24(33-23)28-25(31)29(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1,4-5,10-11,20-21,23H,2-3,6-9,12-18H2,(H,26,30)(H,27,28,31).
What are the key properties of N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide?
N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide has a molecular weight of 488.72 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 88998086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).