2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen

C38H50N4OS — CID 142849828

IUPAC2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen
SMILESC=CCc1nc(-c2ccc(C#N)cc2)sc1C(=O)NCCCCN1CCC(c2ccc3c(c2C2CC2)CCCC3)CC1.CC.[H][H]
InChIInChI=1S/C36H42N4OS.C2H6.H2/c1-2-7-32-34(42-36(39-32)29-12-10-25(24-37)11-13-29)35(41)38-20-5-6-21-40-22-18-27(19-23-40)31-17-16-26-8-3-4-9-30(26)33(31)28-14-15-28;1-2;/h2,10-13,16-17,27-28H,1,3-9,14-15,18-23H2,(H,38,41);1-2H3;1H
InChIKeyPARHIULXBMDNQY-UHFFFAOYSA-N
MW610.91 g/mol
LogP8.83
Rot. Bonds11

About 2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen

2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen (PubChem CID 142849828) has the molecular formula C38H50N4OS and a molecular weight of 610.91 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen
PubChem CID142849828
Molecular FormulaC38H50N4OS
Molecular Weight610.91 g/mol
Exact Mass610.37
IUPAC Name2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen
SMILESC=CCc1nc(-c2ccc(C#N)cc2)sc1C(=O)NCCCCN1CCC(c2ccc3c(c2C2CC2)CCCC3)CC1.CC.[H][H]
InChIInChI=1S/C36H42N4OS.C2H6.H2/c1-2-7-32-34(42-36(39-32)29-12-10-25(24-37)11-13-29)35(41)38-20-5-6-21-40-22-18-27(19-23-40)31-17-16-26-8-3-4-9-30(26)33(31)28-14-15-28;1-2;/h2,10-13,16-17,27-28H,1,3-9,14-15,18-23H2,(H,38,41);1-2H3;1H
InChIKeyPARHIULXBMDNQY-UHFFFAOYSA-N
XLogP8.83
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.91
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen?
The IUPAC name of 2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen (CID 142849828) is 2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for 2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for 2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen is C=CCc1nc(-c2ccc(C#N)cc2)sc1C(=O)NCCCCN1CCC(c2ccc3c(c2C2CC2)CCCC3)CC1.CC.[H][H].
What is the InChIKey of 2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen?
The InChIKey is PARHIULXBMDNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4OS.C2H6.H2/c1-2-7-32-34(42-36(39-32)29-12-10-25(24-37)11-13-29)35(41)38-20-5-6-21-40-22-18-27(19-23-40)31-17-16-26-8-3-4-9-30(26)33(31)28-14-15-28;1-2;/h2,10-13,16-17,27-28H,1,3-9,14-15,18-23H2,(H,38,41);1-2H3;1H.
What are the key properties of 2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen?
2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen has a molecular weight of 610.91 g/mol, XLogP of 8.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 142849828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).