N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine

C21H27N3S — CID 163409151

IUPACN-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine
SMILESCc1cc(CNCC2CCCCC2)c(C)n1-c1nc2ccccc2s1
InChIInChI=1S/C21H27N3S/c1-15-12-18(14-22-13-17-8-4-3-5-9-17)16(2)24(15)21-23-19-10-6-7-11-20(19)25-21/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3
InChIKeyHBMBTLBDFPBSDK-UHFFFAOYSA-N
MW353.54 g/mol
LogP5.37
Rot. Bonds5

About N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine

N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine (PubChem CID 163409151) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine
PubChem CID163409151
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine
SMILESCc1cc(CNCC2CCCCC2)c(C)n1-c1nc2ccccc2s1
InChIInChI=1S/C21H27N3S/c1-15-12-18(14-22-13-17-8-4-3-5-9-17)16(2)24(15)21-23-19-10-6-7-11-20(19)25-21/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3
InChIKeyHBMBTLBDFPBSDK-UHFFFAOYSA-N
XLogP5.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine (CID 163409151) is N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine is Cc1cc(CNCC2CCCCC2)c(C)n1-c1nc2ccccc2s1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine?
The InChIKey is HBMBTLBDFPBSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-15-12-18(14-22-13-17-8-4-3-5-9-17)16(2)24(15)21-23-19-10-6-7-11-20(19)25-21/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3.
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine?
N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine has a molecular weight of 353.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrrol-3-yl]methyl]-1-cyclohexylmethanamine is sourced from PubChem (CID 163409151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).