N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide

C20H22ClN7OS — CID 145146558

IUPACN-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nnc(-c3cc(CN(C)C)cc(NC(C)=O)c3)s2)c1Cl
InChIInChI=1S/C20H22ClN7OS/c1-11(29)24-14-7-12(10-28(2)3)6-13(8-14)19-26-27-20(30-19)25-17-5-4-16(23)15(9-22)18(17)21/h4-9,22H,10,23H2,1-3H3,(H,24,29)(H,25,27)/b22-9+
InChIKeyQCHMLSCVALQAJY-LSFURLLWSA-N
MW443.96 g/mol
LogP4.20
Rot. Bonds7

About N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide

N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide (PubChem CID 145146558) has the molecular formula C20H22ClN7OS and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide
PubChem CID145146558
Molecular FormulaC20H22ClN7OS
Molecular Weight443.96 g/mol
Exact Mass443.13
IUPAC NameN-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide
SMILES[H]/N=C/c1c(N)ccc(Nc2nnc(-c3cc(CN(C)C)cc(NC(C)=O)c3)s2)c1Cl
InChIInChI=1S/C20H22ClN7OS/c1-11(29)24-14-7-12(10-28(2)3)6-13(8-14)19-26-27-20(30-19)25-17-5-4-16(23)15(9-22)18(17)21/h4-9,22H,10,23H2,1-3H3,(H,24,29)(H,25,27)/b22-9+
InChIKeyQCHMLSCVALQAJY-LSFURLLWSA-N
XLogP4.20
TPSA120.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-4-chlorophenyl]acetamide
CID 145146541
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide
CID 122522580
N-[3-amino-5-[(dimethylamino)methyl]phenyl]acetamide
CID 67081001
N-(4-chloro-1H-indazol-5-yl)-5-[3-[(dimethylamino)methyl]-5-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine
CID 134392851
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]acetamide
CID 134398901
(E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane
CID 167447170
N-[3-[5-[(4-ethenyl-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 122522762
tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate
CID 122522583
3-chloro-2-methanimidoyl-4-methylaniline
CID 89070323
N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 148605297
N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-3-pyridinyl]acetamide
CID 122507541
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 82176847

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide?
The IUPAC name of N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide (CID 145146558) is N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide is [H]/N=C/c1c(N)ccc(Nc2nnc(-c3cc(CN(C)C)cc(NC(C)=O)c3)s2)c1Cl.
What is the InChIKey of N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide?
The InChIKey is QCHMLSCVALQAJY-LSFURLLWSA-N. The full InChI is InChI=1S/C20H22ClN7OS/c1-11(29)24-14-7-12(10-28(2)3)6-13(8-14)19-26-27-20(30-19)25-17-5-4-16(23)15(9-22)18(17)21/h4-9,22H,10,23H2,1-3H3,(H,24,29)(H,25,27)/b22-9+.
What are the key properties of N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide?
N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide has a molecular weight of 443.96 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1,3,4-thiadiazol-2-yl]-5-[(dimethylamino)methyl]phenyl]acetamide is sourced from PubChem (CID 145146558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).