12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile

C20H25N7S — CID 163983811

IUPAC12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile
SMILESC/C=S(/N[C@H]1C[C@@H](CC)[C@@H](c2nnc3cnc4[nH]cc(C#N)c4n23)C1)C1CC1
InChIInChI=1S/C20H25N7S/c1-3-12-7-14(26-28(4-2)15-5-6-15)8-16(12)20-25-24-17-11-23-19-18(27(17)20)13(9-21)10-22-19/h4,10-12,14-16,22,26H,3,5-8H2,1-2H3/t12-,14+,16+,28?/m1/s1
InChIKeyTUODQBDVOWKPRL-ZQZCUKBMSA-N
MW395.54 g/mol
LogP3.51
Rot. Bonds5

About 12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile

12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile (PubChem CID 163983811) has the molecular formula C20H25N7S and a molecular weight of 395.54 g/mol. Its IUPAC name is 12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile.

Molecular Properties

Compound Name12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile
PubChem CID163983811
Molecular FormulaC20H25N7S
Molecular Weight395.54 g/mol
Exact Mass395.19
IUPAC Name12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile
SMILESC/C=S(/N[C@H]1C[C@@H](CC)[C@@H](c2nnc3cnc4[nH]cc(C#N)c4n23)C1)C1CC1
InChIInChI=1S/C20H25N7S/c1-3-12-7-14(26-28(4-2)15-5-6-15)8-16(12)20-25-24-17-11-23-19-18(27(17)20)13(9-21)10-22-19/h4,10-12,14-16,22,26H,3,5-8H2,1-2H3/t12-,14+,16+,28?/m1/s1
InChIKeyTUODQBDVOWKPRL-ZQZCUKBMSA-N
XLogP3.51
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile with MolForge

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Related Compounds

5-[[(1R,3S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]pyrazine-2-carbonitrile;5-[[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]pyrazine-2-carbonitrile
CID 158359538
N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide
CID 137466148
1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide
CID 137072840
5-[2-[(1R,3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethoxy]pyrazine-2-carbonitrile
CID 137466117
propan-2-yl N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]carbamate
CID 137143300
3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide
CID 159207778
N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
CID 162569422
[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 4-cyanopiperidine-1-carboxylate
CID 137156919
4-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxythiane 1,1-dioxide
CID 137131608
3-cyano-N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide
CID 67998112
6-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 137118597
12-[4-(2,2-difluoroethoxy)-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137047777

Frequently Asked Questions

What is the IUPAC name of 12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile?
The IUPAC name of 12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile (CID 163983811) is 12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile.
What is the SMILES notation for 12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile?
The canonical SMILES for 12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile is C/C=S(/N[C@H]1C[C@@H](CC)[C@@H](c2nnc3cnc4[nH]cc(C#N)c4n23)C1)C1CC1.
What is the InChIKey of 12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile?
The InChIKey is TUODQBDVOWKPRL-ZQZCUKBMSA-N. The full InChI is InChI=1S/C20H25N7S/c1-3-12-7-14(26-28(4-2)15-5-6-15)8-16(12)20-25-24-17-11-23-19-18(27(17)20)13(9-21)10-22-19/h4,10-12,14-16,22,26H,3,5-8H2,1-2H3/t12-,14+,16+,28?/m1/s1.
What are the key properties of 12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile?
12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile has a molecular weight of 395.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1S,2R,4S)-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]amino]-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-3-carbonitrile is sourced from PubChem (CID 163983811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).