1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol

C16H23N3OS — CID 133486518

IUPAC1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
SMILESCC1CN(CC(C)(C)O)CCN1c1nc2ccccc2s1
InChIInChI=1S/C16H23N3OS/c1-12-10-18(11-16(2,3)20)8-9-19(12)15-17-13-6-4-5-7-14(13)21-15/h4-7,12,20H,8-11H2,1-3H3
InChIKeyLDAKFAFCWMSFPH-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.58
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol

1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 133486518) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
PubChem CID133486518
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
SMILESCC1CN(CC(C)(C)O)CCN1c1nc2ccccc2s1
InChIInChI=1S/C16H23N3OS/c1-12-10-18(11-16(2,3)20)8-9-19(12)15-17-13-6-4-5-7-14(13)21-15/h4-7,12,20H,8-11H2,1-3H3
InChIKeyLDAKFAFCWMSFPH-UHFFFAOYSA-N
XLogP2.58
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 71635004
1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol
CID 133498164
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)-4-methylpiperazin-2-yl]methyl]carbamate
CID 71847654
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 66208286
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66051637
2-methyl-1-[3-methyl-4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 133486542
4-[2-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-2,6-dimethylmorpholine
CID 133338553
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol (CID 133486518) is 1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol is CC1CN(CC(C)(C)O)CCN1c1nc2ccccc2s1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is LDAKFAFCWMSFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-12-10-18(11-16(2,3)20)8-9-19(12)15-17-13-6-4-5-7-14(13)21-15/h4-7,12,20H,8-11H2,1-3H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol?
1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 305.45 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 133486518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).