5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine

C42H55N5S — CID 142430971

About 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine

5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine (PubChem CID 142430971) has the molecular formula C42H55N5S and a molecular weight of 662.00 g/mol. Its IUPAC name is 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine.

Molecular Properties

• Compound Name: 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine
• PubChem CID: 142430971
• Molecular Formula: C42H55N5S
• Molecular Weight: 662.00 g/mol
• Exact Mass: 661.42
• IUPAC Name: 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine
• SMILES: C=C(C)N1CC(C)C1.C=C(C1CCCCC1)N(CC1CCC(c2ccc(CC)c(C#N)c2)CC1)c1cc(-c2cnc(C3CC3)s2)ccn1
• InChI: InChI=1S/C35H42N4S.C7H13N/c1-3-26-13-16-30(19-32(26)21-36)28-11-9-25(10-12-28)23-39(24(2)27-7-5-4-6-8-27)34-20-31(17-18-37-34)33-22-38-35(40-33)29-14-15-29;1-6(2)8-4-7(3)5-8/h13,16-20,22,25,27-29H,2-12,14-15,23H2,1H3;7H,1,4-5H2,2-3H3
• InChIKey: STWZZEHOYIDCPS-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 56.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.00
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine?

The IUPAC name of 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine (CID 142430971) is 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine.

What is the SMILES notation for 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine?

The canonical SMILES for 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine is C=C(C)N1CC(C)C1.C=C(C1CCCCC1)N(CC1CCC(c2ccc(CC)c(C#N)c2)CC1)c1cc(-c2cnc(C3CC3)s2)ccn1.

What is the InChIKey of 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine?

The InChIKey is STWZZEHOYIDCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4S.C7H13N/c1-3-26-13-16-30(19-32(26)21-36)28-11-9-25(10-12-28)23-39(24(2)27-7-5-4-6-8-27)34-20-31(17-18-37-34)33-22-38-35(40-33)29-14-15-29;1-6(2)8-4-7(3)5-8/h13,16-20,22,25,27-29H,2-12,14-15,23H2,1H3;7H,1,4-5H2,2-3H3.

What are the key properties of 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine?

5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine has a molecular weight of 662.00 g/mol, XLogP of 10.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine is sourced from PubChem (CID 142430971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).