(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine

C25H37ClN4S — CID 58457898

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCc1csc(C2C=CCNC2)n1
InChIInChI=1S/C25H37ClN4S/c1-18(2)24(28-15-23-17-31-25(29-23)21-4-3-11-27-14-21)16-30-12-9-20(10-13-30)19-5-7-22(26)8-6-19/h3-7,17-18,20-22,24,27-28H,8-16H2,1-2H3/t21?,22?,24-/m0/s1
InChIKeyHUJZNMZUAVTAAP-IWAAJCSBSA-N
MW461.12 g/mol
LogP4.71
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine (PubChem CID 58457898) has the molecular formula C25H37ClN4S and a molecular weight of 461.12 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine
PubChem CID58457898
Molecular FormulaC25H37ClN4S
Molecular Weight461.12 g/mol
Exact Mass460.24
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCc1csc(C2C=CCNC2)n1
InChIInChI=1S/C25H37ClN4S/c1-18(2)24(28-15-23-17-31-25(29-23)21-4-3-11-27-14-21)16-30-12-9-20(10-13-30)19-5-7-22(26)8-6-19/h3-7,17-18,20-22,24,27-28H,8-16H2,1-2H3/t21?,22?,24-/m0/s1
InChIKeyHUJZNMZUAVTAAP-IWAAJCSBSA-N
XLogP4.71
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.12
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine (CID 58457898) is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCc1csc(C2C=CCNC2)n1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine?
The InChIKey is HUJZNMZUAVTAAP-IWAAJCSBSA-N. The full InChI is InChI=1S/C25H37ClN4S/c1-18(2)24(28-15-23-17-31-25(29-23)21-4-3-11-27-14-21)16-30-12-9-20(10-13-30)19-5-7-22(26)8-6-19/h3-7,17-18,20-22,24,27-28H,8-16H2,1-2H3/t21?,22?,24-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine has a molecular weight of 461.12 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[2-(1,2,3,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine is sourced from PubChem (CID 58457898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).