2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C21H25F3N8O3S — CID 175769459

IUPAC2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CC=C(c2ncc(C(=O)Nc3ccc(CCN=C(N)N)cc3)s2)CC1
InChIInChI=1S/C19H24N8OS.C2HF3O2/c20-18(21)24-8-5-12-1-3-14(4-2-12)26-16(28)15-11-25-17(29-15)13-6-9-27(10-7-13)19(22)23;3-2(4,5)1(6)7/h1-4,6,11H,5,7-10H2,(H3,22,23)(H,26,28)(H4,20,21,24);(H,6,7)
InChIKeyQXELRNGRFQCOMP-UHFFFAOYSA-N
MW526.55 g/mol
LogP1.83
Rot. Bonds6

About 2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175769459) has the molecular formula C21H25F3N8O3S and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175769459
Molecular FormulaC21H25F3N8O3S
Molecular Weight526.55 g/mol
Exact Mass526.17
IUPAC Name2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CC=C(c2ncc(C(=O)Nc3ccc(CCN=C(N)N)cc3)s2)CC1
InChIInChI=1S/C19H24N8OS.C2HF3O2/c20-18(21)24-8-5-12-1-3-14(4-2-12)26-16(28)15-11-25-17(29-15)13-6-9-27(10-7-13)19(22)23;3-2(4,5)1(6)7/h1-4,6,11H,5,7-10H2,(H3,22,23)(H,26,28)(H4,20,21,24);(H,6,7)
InChIKeyQXELRNGRFQCOMP-UHFFFAOYSA-N
XLogP1.83
TPSA196.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 51.83
H-Bond Donors ≤ 56
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

1-[5-[3-(Dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 53338831
N-cyclopropyl-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117090454
N-(4-cyanophenyl)-2-[(trifluoroacetyl)amino]-1,3-thiazole-5-carboxamide
CID 156025517
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117079020
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117079414
N-phenyl-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117079521
N-[2-[di(propan-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117079617
N-benzyl-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117090361
N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117090546
N-propyl-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117090693
2-[4-(Trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117090795
N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxamide
CID 117090799

Frequently Asked Questions

What is the IUPAC name of 2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 175769459) is 2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N1CC=C(c2ncc(C(=O)Nc3ccc(CCN=C(N)N)cc3)s2)CC1.
What is the InChIKey of 2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QXELRNGRFQCOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8OS.C2HF3O2/c20-18(21)24-8-5-12-1-3-14(4-2-12)26-16(28)15-11-25-17(29-15)13-6-9-27(10-7-13)19(22)23;3-2(4,5)1(6)7/h1-4,6,11H,5,7-10H2,(H3,22,23)(H,26,28)(H4,20,21,24);(H,6,7).
What are the key properties of 2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.55 g/mol, XLogP of 1.83, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-[2-(diaminomethylideneamino)ethyl]phenyl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175769459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).