N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide

C20H26N6O2S — CID 89231767

IUPACN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)N2CCC[C@H]2C)s1
InChIInChI=1S/C20H26N6O2S/c1-12-4-3-11-26(12)18(28)17-16(25-20(29-17)23-13(2)27)10-7-14-5-8-15(9-6-14)24-19(21)22/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H4,21,22,24)(H,23,25,27)/t12-/m1/s1
InChIKeyFPHUTVVKULLVIQ-GFCCVEGCSA-N
MW414.54 g/mol
LogP2.42
Rot. Bonds6

About N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide

N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 89231767) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
PubChem CID89231767
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)N2CCC[C@H]2C)s1
InChIInChI=1S/C20H26N6O2S/c1-12-4-3-11-26(12)18(28)17-16(25-20(29-17)23-13(2)27)10-7-14-5-8-15(9-6-14)24-19(21)22/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H4,21,22,24)(H,23,25,27)/t12-/m1/s1
InChIKeyFPHUTVVKULLVIQ-GFCCVEGCSA-N
XLogP2.42
TPSA126.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(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-(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
2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 87985555
(3S)-1-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 87985606
[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid
CID 173149597
[[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-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(2-methylpiperidin-1-yl)methanone
CID 116667556
[4-amino-2-(2-methoxyethylamino)-1,3-thiazol-5-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 116670716
N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide
CID 143109767
(2-amino-4-phenyl-1,3-thiazol-5-yl)-(2-methylpiperidin-1-yl)methanone
CID 82035057

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide (CID 89231767) is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)N2CCC[C@H]2C)s1.
What is the InChIKey of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is FPHUTVVKULLVIQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-12-4-3-11-26(12)18(28)17-16(25-20(29-17)23-13(2)27)10-7-14-5-8-15(9-6-14)24-19(21)22/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H4,21,22,24)(H,23,25,27)/t12-/m1/s1.
What are the key properties of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 414.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 89231767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).