N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide

C29H35N9OS2 — CID 164971672

IUPACN-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide
SMILESCCc1nc2sc(N3CCCC(N(C)C(=O)N4CCCC4)C3)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
InChIInChI=1S/C29H35N9OS2/c1-5-22-25(35(4)26-32-24(23(17-30)40-26)20-12-10-19(2)11-13-20)38-27(31-22)41-28(33-38)37-16-8-9-21(18-37)34(3)29(39)36-14-6-7-15-36/h10-13,21H,5-9,14-16,18H2,1-4H3
InChIKeyLVDBDDQCTBLNRG-UHFFFAOYSA-N
MW589.80 g/mol
LogP5.54
Rot. Bonds6

About N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide

N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide (PubChem CID 164971672) has the molecular formula C29H35N9OS2 and a molecular weight of 589.80 g/mol. Its IUPAC name is N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide
PubChem CID164971672
Molecular FormulaC29H35N9OS2
Molecular Weight589.80 g/mol
Exact Mass589.24
IUPAC NameN-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide
SMILESCCc1nc2sc(N3CCCC(N(C)C(=O)N4CCCC4)C3)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
InChIInChI=1S/C29H35N9OS2/c1-5-22-25(35(4)26-32-24(23(17-30)40-26)20-12-10-19(2)11-13-20)38-27(31-22)41-28(33-38)37-16-8-9-21(18-37)34(3)29(39)36-14-6-7-15-36/h10-13,21H,5-9,14-16,18H2,1-4H3
InChIKeyLVDBDDQCTBLNRG-UHFFFAOYSA-N
XLogP5.54
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

2-[[6-ethyl-2-[3-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-methylamino]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 165083130
1-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidin-3-yl]-3-cyclopropyl-1-methylurea
CID 165048885
2-[[6-ethyl-2-[(3R)-3-[[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 164962345
2-[[6-ethyl-2-[(3R,5S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 164959371
1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid
CID 153366317
2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 164706310
2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 164984042
2-[[6-ethyl-2-[(3S)-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 156704435
2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 164959367
2-[[6-ethyl-2-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 150559088
2-[[6-ethyl-2-[7-[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-2,7-diazaspiro[3.4]octan-2-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 165014240
2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 153366309

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide (CID 164971672) is N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide is CCc1nc2sc(N3CCCC(N(C)C(=O)N4CCCC4)C3)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1.
What is the InChIKey of N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide?
The InChIKey is LVDBDDQCTBLNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9OS2/c1-5-22-25(35(4)26-32-24(23(17-30)40-26)20-12-10-19(2)11-13-20)38-27(31-22)41-28(33-38)37-16-8-9-21(18-37)34(3)29(39)36-14-6-7-15-36/h10-13,21H,5-9,14-16,18H2,1-4H3.
What are the key properties of N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide?
N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide has a molecular weight of 589.80 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 164971672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).