2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C20H22N6O2S2 — CID 117076406

IUPAC2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESCSc1nc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c(C(N)=O)s1
InChIInChI=1S/C20H22N6O2S2/c1-29-20-25-19(17(30-20)18(21)27)24-14-6-7-22-16(12-14)23-13-2-4-15(5-3-13)26-8-10-28-11-9-26/h2-7,12H,8-11H2,1H3,(H2,21,27)(H2,22,23,24)
InChIKeyPNICHUXQZCFIRG-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.68
Rot. Bonds7

About 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide

2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 117076406) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide
PubChem CID117076406
Molecular FormulaC20H22N6O2S2
Molecular Weight442.57 g/mol
Exact Mass442.12
IUPAC Name2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESCSc1nc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c(C(N)=O)s1
InChIInChI=1S/C20H22N6O2S2/c1-29-20-25-19(17(30-20)18(21)27)24-14-6-7-22-16(12-14)23-13-2-4-15(5-3-13)26-8-10-28-11-9-26/h2-7,12H,8-11H2,1H3,(H2,21,27)(H2,22,23,24)
InChIKeyPNICHUXQZCFIRG-UHFFFAOYSA-N
XLogP3.68
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 117076405
2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine
CID 63179153
N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,3-thiazol-2-yl]acetamide
CID 141440785
4-N-(1,3-benzothiazol-2-yl)-2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 117076612
methyl 4-[[2-(2-methyl-5-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
CID 58155066
3-[[5-(4-morpholin-4-ylanilino)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]amino]benzamide
CID 135870890
1-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117076685
4-[(4-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450651
4-(benzylamino)-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 46218740
4-(3-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 117076740
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzamide
CID 25059367
2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 10173645

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 117076406) is 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide is CSc1nc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c(C(N)=O)s1.
What is the InChIKey of 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is PNICHUXQZCFIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-29-20-25-19(17(30-20)18(21)27)24-14-6-7-22-16(12-14)23-13-2-4-15(5-3-13)26-8-10-28-11-9-26/h2-7,12H,8-11H2,1H3,(H2,21,27)(H2,22,23,24).
What are the key properties of 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117076406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).