1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

C31H44N5O2S2+ — CID 178102290

IUPAC1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
SMILESCC(C)SC(C)(C)C(/C=[N+]1\CCCC1C)NC(=O)C1(C#N)CC1.Cc1ncsc1-c1ccc(C(C)NC=O)cc1
InChIInChI=1S/C18H29N3OS.C13H14N2OS/c1-13(2)23-17(4,5)15(11-21-10-6-7-14(21)3)20-16(22)18(12-19)8-9-18;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13/h11,13-15H,6-10H2,1-5H3;3-9H,1-2H3,(H,14,16)/p+1/b21-11+;
InChIKeyFKHOEUWLVHWWKJ-YUZSSDIYSA-O
MW582.86 g/mol
LogP5.89
Rot. Bonds10

About 1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (PubChem CID 178102290) has the molecular formula C31H44N5O2S2+ and a molecular weight of 582.86 g/mol. Its IUPAC name is 1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

Molecular Properties

Compound Name1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
PubChem CID178102290
Molecular FormulaC31H44N5O2S2+
Molecular Weight582.86 g/mol
Exact Mass582.29
IUPAC Name1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
SMILESCC(C)SC(C)(C)C(/C=[N+]1\CCCC1C)NC(=O)C1(C#N)CC1.Cc1ncsc1-c1ccc(C(C)NC=O)cc1
InChIInChI=1S/C18H29N3OS.C13H14N2OS/c1-13(2)23-17(4,5)15(11-21-10-6-7-14(21)3)20-16(22)18(12-19)8-9-18;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13/h11,13-15H,6-10H2,1-5H3;3-9H,1-2H3,(H,14,16)/p+1/b21-11+;
InChIKeyFKHOEUWLVHWWKJ-YUZSSDIYSA-O
XLogP5.89
TPSA97.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.86
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
CID 162747695
1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155178150
(2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 153380075
2,2-dimethylpropan-1-amine;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 142464569
ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
CID 155584746
ethane;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;N,2,2-trimethylpropan-1-amine
CID 142464684
1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139483035
(2R,3S,4S)-1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139415199
(4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide
CID 157028618
(2S)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167039374
2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid
CID 178099760
1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 177157829

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
The IUPAC name of 1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (CID 178102290) is 1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.
What is the SMILES notation for 1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
The canonical SMILES for 1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is CC(C)SC(C)(C)C(/C=[N+]1\CCCC1C)NC(=O)C1(C#N)CC1.Cc1ncsc1-c1ccc(C(C)NC=O)cc1.
What is the InChIKey of 1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
The InChIKey is FKHOEUWLVHWWKJ-YUZSSDIYSA-O. The full InChI is InChI=1S/C18H29N3OS.C13H14N2OS/c1-13(2)23-17(4,5)15(11-21-10-6-7-14(21)3)20-16(22)18(12-19)8-9-18;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13/h11,13-15H,6-10H2,1-5H3;3-9H,1-2H3,(H,14,16)/p+1/b21-11+;.
What are the key properties of 1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide has a molecular weight of 582.86 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[3-methyl-1-(2-methylpyrrolidin-1-ium-1-ylidene)-3-propan-2-ylsulfanylbutan-2-yl]cyclopropane-1-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is sourced from PubChem (CID 178102290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).