3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide

C20H22BrN5OS2 — CID 87228805

IUPAC3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCc1csc(Nc2ncc(Br)cc2Sc2cccc(C(=O)NCCN(C)C)c2)n1
InChIInChI=1S/C20H22BrN5OS2/c1-13-12-28-20(24-13)25-18-17(10-15(21)11-23-18)29-16-6-4-5-14(9-16)19(27)22-7-8-26(2)3/h4-6,9-12H,7-8H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyCEDPCDPLZHUXDC-UHFFFAOYSA-N
MW492.47 g/mol
LogP4.80
Rot. Bonds8

About 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 87228805) has the molecular formula C20H22BrN5OS2 and a molecular weight of 492.47 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID87228805
Molecular FormulaC20H22BrN5OS2
Molecular Weight492.47 g/mol
Exact Mass491.04
IUPAC Name3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCc1csc(Nc2ncc(Br)cc2Sc2cccc(C(=O)NCCN(C)C)c2)n1
InChIInChI=1S/C20H22BrN5OS2/c1-13-12-28-20(24-13)25-18-17(10-15(21)11-23-18)29-16-6-4-5-14(9-16)19(27)22-7-8-26(2)3/h4-6,9-12H,7-8H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyCEDPCDPLZHUXDC-UHFFFAOYSA-N
XLogP4.80
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-bromo-2-[(E)-1H-pyrido[2,3-b][1,4]thiazin-2-ylideneamino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 143556144
N-[2-(dimethylamino)ethyl]-3-methylsulfanylbenzamide
CID 67490104
methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride
CID 24765077
N-[2-(dimethylamino)ethyl]-3-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]benzamide
CID 133469974
N-(5-bromo-3-nitro-2-pyridinyl)-4-methyl-1,3-thiazol-2-amine
CID 61373220
N-[2-(dimethylamino)ethyl]-N'-(4-methyl-1,3-thiazol-2-yl)oxamide
CID 44997250
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 5023632
N-[2-(dimethylamino)ethyl]-4-sulfanylbenzamide
CID 107019569
but-2-enedioic acid;2-[(3-chlorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 173232363
5-(2-chlorophenyl)sulfanyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-ol
CID 24764519
6-(3-bromo-4-methylanilino)-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CID 109153921
N-(5-bromo-3-phenylsulfanyl-2-pyridinyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine;hydrochloride
CID 66995234

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 87228805) is 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide is Cc1csc(Nc2ncc(Br)cc2Sc2cccc(C(=O)NCCN(C)C)c2)n1.
What is the InChIKey of 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is CEDPCDPLZHUXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5OS2/c1-13-12-28-20(24-13)25-18-17(10-15(21)11-23-18)29-16-6-4-5-14(9-16)19(27)22-7-8-26(2)3/h4-6,9-12H,7-8H2,1-3H3,(H,22,27)(H,23,24,25).
What are the key properties of 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 492.47 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]sulfanyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 87228805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).