2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile

C25H24ClN7S2 — CID 24968816

IUPAC2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCN(CC2CC2)CC1
InChIInChI=1S/C25H24ClN7S2/c26-18-5-3-17(4-6-18)24-30-19(14-34-24)15-35-25-21(12-28)22(20(11-27)23(29)31-25)33-9-7-32(8-10-33)13-16-1-2-16/h3-6,14,16H,1-2,7-10,13,15H2,(H2,29,31)
InChIKeyWOPDIQQIAQANEI-UHFFFAOYSA-N
MW522.10 g/mol
LogP5.01
Rot. Bonds7

About 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile

2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile (PubChem CID 24968816) has the molecular formula C25H24ClN7S2 and a molecular weight of 522.10 g/mol. Its IUPAC name is 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile
PubChem CID24968816
Molecular FormulaC25H24ClN7S2
Molecular Weight522.10 g/mol
Exact Mass521.12
IUPAC Name2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCN(CC2CC2)CC1
InChIInChI=1S/C25H24ClN7S2/c26-18-5-3-17(4-6-18)24-30-19(14-34-24)15-35-25-21(12-28)22(20(11-27)23(29)31-25)33-9-7-32(8-10-33)13-16-1-2-16/h3-6,14,16H,1-2,7-10,13,15H2,(H2,29,31)
InChIKeyWOPDIQQIAQANEI-UHFFFAOYSA-N
XLogP5.01
TPSA105.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.10
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile
CID 24968474
6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile
CID 59239873
2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile
CID 68558547
3-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]amino]propanoic acid
CID 68552738
methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate
CID 66671863
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile
CID 123494052
2-amino-4-[2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-1,3-thiazol-4-yl]-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 67350112
(2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride
CID 68751021
6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile
CID 58403824
2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate
CID 143752836
5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2R)-2-aminopentanedioate
CID 90097299
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxyazetidin-1-yl)-5-isocyano-4-(5-methyl-1H-pyrazol-3-yl)pyridine-3-carbonitrile
CID 58403863

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile (CID 24968816) is 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCN(CC2CC2)CC1.
What is the InChIKey of 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile?
The InChIKey is WOPDIQQIAQANEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7S2/c26-18-5-3-17(4-6-18)24-30-19(14-34-24)15-35-25-21(12-28)22(20(11-27)23(29)31-25)33-9-7-32(8-10-33)13-16-1-2-16/h3-6,14,16H,1-2,7-10,13,15H2,(H2,29,31).
What are the key properties of 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile?
2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile has a molecular weight of 522.10 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 24968816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).