(2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

C22H29N7O3S — CID 58720277

IUPAC(2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)N2CCC[C@@H]2C(=O)N(C)C)s1
InChIInChI=1S/C22H29N7O3S/c1-13(30)25-22-27-16(11-8-14-6-9-15(10-7-14)26-21(23)24)18(33-22)20(32)29-12-4-5-17(29)19(31)28(2)3/h6-7,9-10,17H,4-5,8,11-12H2,1-3H3,(H4,23,24,26)(H,25,27,30)/t17-/m1/s1
InChIKeyISTBLSUGRBIDNI-QGZVFWFLSA-N
MW471.59 g/mol
LogP1.48
Rot. Bonds7

About (2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 58720277) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is (2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID58720277
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name(2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)N2CCC[C@@H]2C(=O)N(C)C)s1
InChIInChI=1S/C22H29N7O3S/c1-13(30)25-22-27-16(11-8-14-6-9-15(10-7-14)26-21(23)24)18(33-22)20(32)29-12-4-5-17(29)19(31)28(2)3/h6-7,9-10,17H,4-5,8,11-12H2,1-3H3,(H4,23,24,26)(H,25,27,30)/t17-/m1/s1
InChIKeyISTBLSUGRBIDNI-QGZVFWFLSA-N
XLogP1.48
TPSA147.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 89231767
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 89231747
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
CID 143109778
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide;propanamide
CID 142927520
(3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 87985606
N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142
2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 87985555
[[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
[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-ethyl-5-propylthiophene-2-carbonyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134045870
[[4-[2-[2-acetamido-5-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87760761
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 58720277) is (2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide is CC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)N2CCC[C@@H]2C(=O)N(C)C)s1.
What is the InChIKey of (2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is ISTBLSUGRBIDNI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-13(30)25-22-27-16(11-8-14-6-9-15(10-7-14)26-21(23)24)18(33-22)20(32)29-12-4-5-17(29)19(31)28(2)3/h6-7,9-10,17H,4-5,8,11-12H2,1-3H3,(H4,23,24,26)(H,25,27,30)/t17-/m1/s1.
What are the key properties of (2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58720277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).