N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane

C37H55N5O4S2 — CID 156883953

IUPACN-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane
SMILESCCCCC(C)CC.N#CC(C(=O)C(CC1CC2(CCCCC2)NC1=O)NC(=O)CS)=S1CCCC1.NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C20H29N3O3S2.C9H8N2O.C8H18/c21-12-16(28-8-4-5-9-28)18(25)15(22-17(24)13-27)10-14-11-20(23-19(14)26)6-2-1-3-7-20;10-9(12)8-5-6-3-1-2-4-7(6)11-8;1-4-6-7-8(3)5-2/h14-15,27H,1-11,13H2,(H,22,24)(H,23,26);1-5,11H,(H2,10,12);8H,4-7H2,1-3H3
InChIKeyWTGUNNHDMRFOQR-UHFFFAOYSA-N
MW698.01 g/mol
LogP6.45
Rot. Bonds11

About N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane

N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane (PubChem CID 156883953) has the molecular formula C37H55N5O4S2 and a molecular weight of 698.01 g/mol. Its IUPAC name is N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane.

Molecular Properties

Compound NameN-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane
PubChem CID156883953
Molecular FormulaC37H55N5O4S2
Molecular Weight698.01 g/mol
Exact Mass697.37
IUPAC NameN-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane
SMILESCCCCC(C)CC.N#CC(C(=O)C(CC1CC2(CCCCC2)NC1=O)NC(=O)CS)=S1CCCC1.NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C20H29N3O3S2.C9H8N2O.C8H18/c21-12-16(28-8-4-5-9-28)18(25)15(22-17(24)13-27)10-14-11-20(23-19(14)26)6-2-1-3-7-20;10-9(12)8-5-6-3-1-2-4-7(6)11-8;1-4-6-7-8(3)5-2/h14-15,27H,1-11,13H2,(H,22,24)(H,23,26);1-5,11H,(H2,10,12);8H,4-7H2,1-3H3
InChIKeyWTGUNNHDMRFOQR-UHFFFAOYSA-N
XLogP6.45
TPSA157.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.01
LogP ≤ 56.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane with MolForge

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Related Compounds

N-[(2R)-1-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-4-amino-3,4-dioxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 156883547
2-[[(2R)-3-cyclohexyl-2-(1H-indol-2-yl)propanoyl]amino]-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid
CID 168753677
N-[(2R)-2-[[1-(8-acetyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)-3-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)cyclopropyl]-1H-indole-2-carboxamide
CID 156883670
[2-oxo-2-(pentan-2-ylamino)ethyl] 1H-indole-2-carboxylate
CID 18081770
[2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate
CID 156884161
[3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane
CID 166537640
N-[(1R)-1-cyanoethyl]-1H-indole-2-carboxamide
CID 95253875
butyl 1H-indole-2-carboxylate
CID 54052397
4-methoxy-N-methyl-N-[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 156883667
2-[3-cyclohexylpropyl-[(2S)-2-(1H-indole-2-carbonylamino)hexanoyl]amino]acetic acid
CID 57263044
3-cyclopropyl-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 166936446
(2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 163525983

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane?
The IUPAC name of N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane (CID 156883953) is N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane.
What is the SMILES notation for N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane?
The canonical SMILES for N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane is CCCCC(C)CC.N#CC(C(=O)C(CC1CC2(CCCCC2)NC1=O)NC(=O)CS)=S1CCCC1.NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane?
The InChIKey is WTGUNNHDMRFOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S2.C9H8N2O.C8H18/c21-12-16(28-8-4-5-9-28)18(25)15(22-17(24)13-27)10-14-11-20(23-19(14)26)6-2-1-3-7-20;10-9(12)8-5-6-3-1-2-4-7(6)11-8;1-4-6-7-8(3)5-2/h14-15,27H,1-11,13H2,(H,22,24)(H,23,26);1-5,11H,(H2,10,12);8H,4-7H2,1-3H3.
What are the key properties of N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane?
N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane has a molecular weight of 698.01 g/mol, XLogP of 6.45, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-oxo-1-(2-oxo-1-azaspiro[4.5]decan-3-yl)-4-(thiolan-1-ylidene)butan-2-yl]-2-sulfanylacetamide;1H-indole-2-carboxamide;3-methylheptane is sourced from PubChem (CID 156883953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).