1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile

C29H31N3S — CID 164783288

IUPAC1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(c2nc3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3s2)CC1
InChIInChI=1S/C29H31N3S/c1-27(2,3)22-17-20(16-19-8-6-7-9-21(19)22)24-25-23(10-15-31-24)32-26(33-25)29(18-30)13-11-28(4,5)12-14-29/h6-10,15-17H,11-14H2,1-5H3
InChIKeyRRNHAZINMFOHLP-UHFFFAOYSA-N
MW453.66 g/mol
LogP8.17
Rot. Bonds2

About 1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile

1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 164783288) has the molecular formula C29H31N3S and a molecular weight of 453.66 g/mol. Its IUPAC name is 1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID164783288
Molecular FormulaC29H31N3S
Molecular Weight453.66 g/mol
Exact Mass453.22
IUPAC Name1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(c2nc3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3s2)CC1
InChIInChI=1S/C29H31N3S/c1-27(2,3)22-17-20(16-19-8-6-7-9-21(19)22)24-25-23(10-15-31-24)32-26(33-25)29(18-30)13-11-28(4,5)12-14-29/h6-10,15-17H,11-14H2,1-5H3
InChIKeyRRNHAZINMFOHLP-UHFFFAOYSA-N
XLogP8.17
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.66
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6-tetramethyl-9-(trideuteriomethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679241
15-(4-tert-butylnaphthalen-2-yl)-4,4,7,7,9-pentamethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170678793
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine
CID 154599302
15-(4-tert-butylnaphthalen-2-yl)-9-isocyano-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,7,9,11(16),12,14-hexaene
CID 170679258
1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154599505
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664
1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzofuro[2,3-c]pyridine
CID 168852909
1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline
CID 156667190
7-(4-tert-butylnaphthalen-2-yl)-3-pyridin-4-ylthieno[2,3-c]pyridine
CID 171581583

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 164783288) is 1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile is CC1(C)CCC(C#N)(c2nc3ccnc(-c4cc(C(C)(C)C)c5ccccc5c4)c3s2)CC1.
What is the InChIKey of 1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is RRNHAZINMFOHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3S/c1-27(2,3)22-17-20(16-19-8-6-7-9-21(19)22)24-25-23(10-15-31-24)32-26(33-25)29(18-30)13-11-28(4,5)12-14-29/h6-10,15-17H,11-14H2,1-5H3.
What are the key properties of 1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 453.66 g/mol, XLogP of 8.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylnaphthalen-2-yl)-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 164783288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).