(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate

C24H31N3O3S — CID 87993526

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)NCC(C(=O)NCC#N)c2csc3ccccc23)C1
InChIInChI=1S/C24H31N3O3S/c1-15(2)17-9-8-16(3)12-21(17)30-24(29)27-13-19(23(28)26-11-10-25)20-14-31-22-7-5-4-6-18(20)22/h4-7,14-17,19,21H,8-9,11-13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyJOLUNCOFTUMVRF-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.81
Rot. Bonds7

About (5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate (PubChem CID 87993526) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate
PubChem CID87993526
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)NCC(C(=O)NCC#N)c2csc3ccccc23)C1
InChIInChI=1S/C24H31N3O3S/c1-15(2)17-9-8-16(3)12-21(17)30-24(29)27-13-19(23(28)26-11-10-25)20-14-31-22-7-5-4-6-18(20)22/h4-7,14-17,19,21H,8-9,11-13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyJOLUNCOFTUMVRF-UHFFFAOYSA-N
XLogP4.81
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
CID 87993550
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate
CID 154685218
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate
CID 11067402
(5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate
CID 18469616
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid
CID 152767217
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-hydroxyethyl)carbamate
CID 46893858
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
(5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-ynoate
CID 2750811
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 75252742

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate (CID 87993526) is (5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate is CC1CCC(C(C)C)C(OC(=O)NCC(C(=O)NCC#N)c2csc3ccccc23)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate?
The InChIKey is JOLUNCOFTUMVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-15(2)17-9-8-16(3)12-21(17)30-24(29)27-13-19(23(28)26-11-10-25)20-14-31-22-7-5-4-6-18(20)22/h4-7,14-17,19,21H,8-9,11-13H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate?
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate has a molecular weight of 441.60 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 87993526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).