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

C19H25N7O2S2 — CID 89231747

IUPACN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)N2CCN(S)CC2)s1
InChIInChI=1S/C19H25N7O2S2/c1-12(27)22-19-24-15(7-4-13-2-5-14(6-3-13)23-18(20)21)16(30-19)17(28)25-8-10-26(29)11-9-25/h2-3,5-6,29H,4,7-11H2,1H3,(H4,20,21,23)(H,22,24,27)
InChIKeyORFQIHYMMZNSGT-UHFFFAOYSA-N
MW447.59 g/mol
LogP1.39
Rot. Bonds6

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

N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 89231747) has the molecular formula C19H25N7O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
PubChem CID89231747
Molecular FormulaC19H25N7O2S2
Molecular Weight447.59 g/mol
Exact Mass447.15
IUPAC NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)N2CCN(S)CC2)s1
InChIInChI=1S/C19H25N7O2S2/c1-12(27)22-19-24-15(7-4-13-2-5-14(6-3-13)23-18(20)21)16(30-19)17(28)25-8-10-26(29)11-9-25/h2-3,5-6,29H,4,7-11H2,1H3,(H4,20,21,23)(H,22,24,27)
InChIKeyORFQIHYMMZNSGT-UHFFFAOYSA-N
XLogP1.39
TPSA129.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_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
(2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 58720277
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
[[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
N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide
CID 11706391
2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 87985555
N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 71525102
N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide
CID 143109767
[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminomethylcarbamic acid;carbamic acid
CID 173149597
2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide
CID 142927532
N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide (CID 89231747) is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CCc2ccc(N=C(N)N)cc2)c(C(=O)N2CCN(S)CC2)s1.
What is the InChIKey of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ORFQIHYMMZNSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2S2/c1-12(27)22-19-24-15(7-4-13-2-5-14(6-3-13)23-18(20)21)16(30-19)17(28)25-8-10-26(29)11-9-25/h2-3,5-6,29H,4,7-11H2,1H3,(H4,20,21,23)(H,22,24,27).
What are the key properties of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide?
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 447.59 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 89231747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).