2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride

C27H41Cl2N3S — CID 23143099

IUPAC2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride
SMILESCC1(C)CC(c2cc(-c3nccs3)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1.Cl.Cl
InChIInChI=1S/C27H39N3S.2ClH/c1-26(2)16-22(17-27(3,4)19-26)23-15-21(25-28-9-14-31-25)7-8-24(23)30-12-10-29(11-13-30)18-20-5-6-20;;/h7-9,14-15,20,22H,5-6,10-13,16-19H2,1-4H3;2*1H
InChIKeyZQYZXGJWOHPJDX-UHFFFAOYSA-N
MW510.62 g/mol
LogP7.51
Rot. Bonds5

About 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride

2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride (PubChem CID 23143099) has the molecular formula C27H41Cl2N3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride.

Molecular Properties

Compound Name2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride
PubChem CID23143099
Molecular FormulaC27H41Cl2N3S
Molecular Weight510.62 g/mol
Exact Mass509.24
IUPAC Name2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride
SMILESCC1(C)CC(c2cc(-c3nccs3)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1.Cl.Cl
InChIInChI=1S/C27H39N3S.2ClH/c1-26(2)16-22(17-27(3,4)19-26)23-15-21(25-28-9-14-31-25)7-8-24(23)30-12-10-29(11-13-30)18-20-5-6-20;;/h7-9,14-15,20,22H,5-6,10-13,16-19H2,1-4H3;2*1H
InChIKeyZQYZXGJWOHPJDX-UHFFFAOYSA-N
XLogP7.51
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride?
The IUPAC name of 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride (CID 23143099) is 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride.
What is the SMILES notation for 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride?
The canonical SMILES for 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride is CC1(C)CC(c2cc(-c3nccs3)ccc2N2CCN(CC3CC3)CC2)CC(C)(C)C1.Cl.Cl.
What is the InChIKey of 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride?
The InChIKey is ZQYZXGJWOHPJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3S.2ClH/c1-26(2)16-22(17-27(3,4)19-26)23-15-21(25-28-9-14-31-25)7-8-24(23)30-12-10-29(11-13-30)18-20-5-6-20;;/h7-9,14-15,20,22H,5-6,10-13,16-19H2,1-4H3;2*1H.
What are the key properties of 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride?
2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride has a molecular weight of 510.62 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-thiazole;dihydrochloride is sourced from PubChem (CID 23143099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).