4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride

C29H50ClN3O3S — CID 68975979

IUPAC4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride
SMILESCCCCN1CCN(c2cc(OC)c(N3CCS(=O)(=O)CC3)cc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C29H49N3O3S.ClH/c1-6-7-12-30-13-15-31(16-14-30)26-22-28(35-5)27(32-17-19-36(33,34)20-18-32)21-25(26)23-8-10-24(11-9-23)29(2,3)4;/h21-24H,6-20H2,1-5H3;1H
InChIKeyUPYLXLZCZQZBFI-UHFFFAOYSA-N
MW556.26 g/mol
LogP5.59
Rot. Bonds7

About 4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride

4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride (PubChem CID 68975979) has the molecular formula C29H50ClN3O3S and a molecular weight of 556.26 g/mol. Its IUPAC name is 4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride
PubChem CID68975979
Molecular FormulaC29H50ClN3O3S
Molecular Weight556.26 g/mol
Exact Mass555.33
IUPAC Name4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride
SMILESCCCCN1CCN(c2cc(OC)c(N3CCS(=O)(=O)CC3)cc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C29H49N3O3S.ClH/c1-6-7-12-30-13-15-31(16-14-30)26-22-28(35-5)27(32-17-19-36(33,34)20-18-32)21-25(26)23-8-10-24(11-9-23)29(2,3)4;/h21-24H,6-20H2,1-5H3;1H
InChIKeyUPYLXLZCZQZBFI-UHFFFAOYSA-N
XLogP5.59
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.26
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride?
The IUPAC name of 4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride (CID 68975979) is 4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride.
What is the SMILES notation for 4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride?
The canonical SMILES for 4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride is CCCCN1CCN(c2cc(OC)c(N3CCS(=O)(=O)CC3)cc2C2CCC(C(C)(C)C)CC2)CC1.Cl.
What is the InChIKey of 4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride?
The InChIKey is UPYLXLZCZQZBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O3S.ClH/c1-6-7-12-30-13-15-31(16-14-30)26-22-28(35-5)27(32-17-19-36(33,34)20-18-32)21-25(26)23-8-10-24(11-9-23)29(2,3)4;/h21-24H,6-20H2,1-5H3;1H.
What are the key properties of 4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride?
4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride has a molecular weight of 556.26 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)-2-methoxyphenyl]-1,4-thiazinane 1,1-dioxide;hydrochloride is sourced from PubChem (CID 68975979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).