(3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide

C23H33N7O2S — CID 87985606

IUPAC(3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCC(=O)Nc1nc(CCc2ccc(/N=C/NN)cc2)c(CN2CCC[C@H](C(=O)N(C)C)C2)s1
InChIInChI=1S/C23H33N7O2S/c1-16(31)27-23-28-20(11-8-17-6-9-19(10-7-17)25-15-26-24)21(33-23)14-30-12-4-5-18(13-30)22(32)29(2)3/h6-7,9-10,15,18H,4-5,8,11-14,24H2,1-3H3,(H,25,26)(H,27,28,31)/t18-/m0/s1
InChIKeyIHLFIWAAULTRGJ-SFHVURJKSA-N
MW471.63 g/mol
LogP2.31
Rot. Bonds9

About (3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide

(3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 87985606) has the molecular formula C23H33N7O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is (3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide
PubChem CID87985606
Molecular FormulaC23H33N7O2S
Molecular Weight471.63 g/mol
Exact Mass471.24
IUPAC Name(3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCC(=O)Nc1nc(CCc2ccc(/N=C/NN)cc2)c(CN2CCC[C@H](C(=O)N(C)C)C2)s1
InChIInChI=1S/C23H33N7O2S/c1-16(31)27-23-28-20(11-8-17-6-9-19(10-7-17)25-15-26-24)21(33-23)14-30-12-4-5-18(13-30)22(32)29(2)3/h6-7,9-10,15,18H,4-5,8,11-14,24H2,1-3H3,(H,25,26)(H,27,28,31)/t18-/m0/s1
InChIKeyIHLFIWAAULTRGJ-SFHVURJKSA-N
XLogP2.31
TPSA115.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[2-[2-acetamido-5-[[(3S)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid
CID 87741047
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613
[1-[4-[2-[2-acetamido-5-[[(3R)-3-(dimethylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
CID 91276768
[1-[4-[2-[2-acetamido-5-[[(3S)-3-(methylcarbamoyl)piperidin-1-yl]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
CID 91564072
(2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 58720277
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 89231767
N,N-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 86869704
[1-[4-[2-[2-acetamido-5-[(4-carbamoylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
CID 91327511
N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide
CID 11706391
1-[1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 56896479
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
CID 143109778
(3S)-N,N-dimethyl-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide
CID 95273650

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide (CID 87985606) is (3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide is CC(=O)Nc1nc(CCc2ccc(/N=C/NN)cc2)c(CN2CCC[C@H](C(=O)N(C)C)C2)s1.
What is the InChIKey of (3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide?
The InChIKey is IHLFIWAAULTRGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33N7O2S/c1-16(31)27-23-28-20(11-8-17-6-9-19(10-7-17)25-15-26-24)21(33-23)14-30-12-4-5-18(13-30)22(32)29(2)3/h6-7,9-10,15,18H,4-5,8,11-14,24H2,1-3H3,(H,25,26)(H,27,28,31)/t18-/m0/s1.
What are the key properties of (3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide?
(3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 471.63 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 87985606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).