2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide

C33H45N5O2S2 — CID 134533859

IUPAC2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide
SMILESCCCN(C(=O)CC1CCC(N=[N+]=[N-])CC1)[C@@H](CC(C)C1=C(C)[C@@H](C)[C@H](c2ccccc2)O1)C(=S)NCc1cccs1
InChIInChI=1S/C33H45N5O2S2/c1-5-17-38(30(39)20-25-13-15-27(16-14-25)36-37-34)29(33(41)35-21-28-12-9-18-42-28)19-22(2)31-23(3)24(4)32(40-31)26-10-7-6-8-11-26/h6-12,18,22,24-25,27,29,32H,5,13-17,19-21H2,1-4H3,(H,35,41)/t22?,24-,25?,27?,29+,32-/m1/s1
InChIKeyXJZHFWFITGIYJW-ARTYTLRPSA-N
MW607.89 g/mol
LogP8.74
Rot. Bonds13

About 2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide

2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide (PubChem CID 134533859) has the molecular formula C33H45N5O2S2 and a molecular weight of 607.89 g/mol. Its IUPAC name is 2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide
PubChem CID134533859
Molecular FormulaC33H45N5O2S2
Molecular Weight607.89 g/mol
Exact Mass607.30
IUPAC Name2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide
SMILESCCCN(C(=O)CC1CCC(N=[N+]=[N-])CC1)[C@@H](CC(C)C1=C(C)[C@@H](C)[C@H](c2ccccc2)O1)C(=S)NCc1cccs1
InChIInChI=1S/C33H45N5O2S2/c1-5-17-38(30(39)20-25-13-15-27(16-14-25)36-37-34)29(33(41)35-21-28-12-9-18-42-28)19-22(2)31-23(3)24(4)32(40-31)26-10-7-6-8-11-26/h6-12,18,22,24-25,27,29,32H,5,13-17,19-21H2,1-4H3,(H,35,41)/t22?,24-,25?,27?,29+,32-/m1/s1
InChIKeyXJZHFWFITGIYJW-ARTYTLRPSA-N
XLogP8.74
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.89
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
CID 146257368
1-ethyl-2-phenyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 174883213
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
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CID 98490889
1-(1-cyclopropylethyl)-3-(thiophen-2-ylmethyl)urea
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N-[(4-chlorophenyl)methyl]-2-cyclopentyl-N-(1-thiophen-2-ylpropan-2-yl)acetamide
CID 4830873
2-N-methyl-2-N-propyl-1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62568611
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635846
3-cyclopropyl-1-methyl-1-(1-thiophen-2-ylpropan-2-yl)thiourea
CID 115673593
ethyl 2-cyclopropyl-2-(thiophen-2-ylmethylamino)acetate
CID 61310739
2-(dipropylamino)-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 34600944
N'-(cyclopropylmethyl)-N'-propyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of 2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide?
The IUPAC name of 2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide (CID 134533859) is 2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide.
What is the SMILES notation for 2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide?
The canonical SMILES for 2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide is CCCN(C(=O)CC1CCC(N=[N+]=[N-])CC1)[C@@H](CC(C)C1=C(C)[C@@H](C)[C@H](c2ccccc2)O1)C(=S)NCc1cccs1.
What is the InChIKey of 2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide?
The InChIKey is XJZHFWFITGIYJW-ARTYTLRPSA-N. The full InChI is InChI=1S/C33H45N5O2S2/c1-5-17-38(30(39)20-25-13-15-27(16-14-25)36-37-34)29(33(41)35-21-28-12-9-18-42-28)19-22(2)31-23(3)24(4)32(40-31)26-10-7-6-8-11-26/h6-12,18,22,24-25,27,29,32H,5,13-17,19-21H2,1-4H3,(H,35,41)/t22?,24-,25?,27?,29+,32-/m1/s1.
What are the key properties of 2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide?
2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide has a molecular weight of 607.89 g/mol, XLogP of 8.74, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidocyclohexyl)-N-[(2S)-4-[(2R,3R)-3,4-dimethyl-2-phenyl-2,3-dihydrofuran-5-yl]-1-sulfanylidene-1-(thiophen-2-ylmethylamino)pentan-2-yl]-N-propylacetamide is sourced from PubChem (CID 134533859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).