2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile

C27H31N3S — CID 171779717

IUPAC2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(C2CC2)c(C#N)c(C2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C27H31N3S/c1-18(2)13-19-14-22(20-7-8-20)24(16-28)23(15-19)21-9-11-30(12-10-21)17-27-29-25-5-3-4-6-26(25)31-27/h3-6,14-15,18,20-21H,7-13,17H2,1-2H3
InChIKeyBCOSWZQVSUZABI-UHFFFAOYSA-N
MW429.63 g/mol
LogP6.62
Rot. Bonds6

About 2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile

2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile (PubChem CID 171779717) has the molecular formula C27H31N3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile
PubChem CID171779717
Molecular FormulaC27H31N3S
Molecular Weight429.63 g/mol
Exact Mass429.22
IUPAC Name2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(C2CC2)c(C#N)c(C2CCN(Cc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C27H31N3S/c1-18(2)13-19-14-22(20-7-8-20)24(16-28)23(15-19)21-9-11-30(12-10-21)17-27-29-25-5-3-4-6-26(25)31-27/h3-6,14-15,18,20-21H,7-13,17H2,1-2H3
InChIKeyBCOSWZQVSUZABI-UHFFFAOYSA-N
XLogP6.62
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
CID 171779860
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-ethyl-4-(2-methylpropyl)benzonitrile
CID 171779928
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 171779714
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
4-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-methylpyridin-2-one
CID 138381620
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
methyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(2-methylpropyl)benzoate
CID 171779821
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 114682379
6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridazine-3-carbonitrile
CID 133421971
2-[5-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]ethanol
CID 51104601
2-[[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-benzothiazole
CID 133421968

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile (CID 171779717) is 2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile is CC(C)Cc1cc(C2CC2)c(C#N)c(C2CCN(Cc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile?
The InChIKey is BCOSWZQVSUZABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3S/c1-18(2)13-19-14-22(20-7-8-20)24(16-28)23(15-19)21-9-11-30(12-10-21)17-27-29-25-5-3-4-6-26(25)31-27/h3-6,14-15,18,20-21H,7-13,17H2,1-2H3.
What are the key properties of 2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile?
2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile has a molecular weight of 429.63 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-6-cyclopropyl-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 171779717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).