5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine

C20H21ClN4S — CID 87896523

IUPAC5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine
SMILESNc1nc(-c2cccc(Cl)c2)c(-c2ccnc(C3(N)CCCCC3)c2)s1
InChIInChI=1S/C20H21ClN4S/c21-15-6-4-5-13(11-15)17-18(26-19(22)25-17)14-7-10-24-16(12-14)20(23)8-2-1-3-9-20/h4-7,10-12H,1-3,8-9,23H2,(H2,22,25)
InChIKeyABLJPRTZWSAODT-UHFFFAOYSA-N
MW384.94 g/mol
LogP5.23
Rot. Bonds3

About 5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine

5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine (PubChem CID 87896523) has the molecular formula C20H21ClN4S and a molecular weight of 384.94 g/mol. Its IUPAC name is 5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine
PubChem CID87896523
Molecular FormulaC20H21ClN4S
Molecular Weight384.94 g/mol
Exact Mass384.12
IUPAC Name5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine
SMILESNc1nc(-c2cccc(Cl)c2)c(-c2ccnc(C3(N)CCCCC3)c2)s1
InChIInChI=1S/C20H21ClN4S/c21-15-6-4-5-13(11-15)17-18(26-19(22)25-17)14-7-10-24-16(12-14)20(23)8-2-1-3-9-20/h4-7,10-12H,1-3,8-9,23H2,(H2,22,25)
InChIKeyABLJPRTZWSAODT-UHFFFAOYSA-N
XLogP5.23
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.94
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine (CID 87896523) is 5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine is Nc1nc(-c2cccc(Cl)c2)c(-c2ccnc(C3(N)CCCCC3)c2)s1.
What is the InChIKey of 5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine?
The InChIKey is ABLJPRTZWSAODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4S/c21-15-6-4-5-13(11-15)17-18(26-19(22)25-17)14-7-10-24-16(12-14)20(23)8-2-1-3-9-20/h4-7,10-12H,1-3,8-9,23H2,(H2,22,25).
What are the key properties of 5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine?
5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine has a molecular weight of 384.94 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-aminocyclohexyl)-4-pyridinyl]-4-(3-chlorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 87896523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).