(1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone

C22H29N3O2S — CID 167863070

IUPAC(1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone
SMILESCc1cccc2nc(NCC3(O)CCN(C(=O)C4(C5CC5)CCC4)CC3)sc12
InChIInChI=1S/C22H29N3O2S/c1-15-4-2-5-17-18(15)28-20(24-17)23-14-21(27)10-12-25(13-11-21)19(26)22(8-3-9-22)16-6-7-16/h2,4-5,16,27H,3,6-14H2,1H3,(H,23,24)
InChIKeyKMINISSIBZMRMO-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.95
Rot. Bonds5

About (1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone

(1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone (PubChem CID 167863070) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is (1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone
PubChem CID167863070
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name(1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone
SMILESCc1cccc2nc(NCC3(O)CCN(C(=O)C4(C5CC5)CCC4)CC3)sc12
InChIInChI=1S/C22H29N3O2S/c1-15-4-2-5-17-18(15)28-20(24-17)23-14-21(27)10-12-25(13-11-21)19(26)22(8-3-9-22)16-6-7-16/h2,4-5,16,27H,3,6-14H2,1H3,(H,23,24)
InChIKeyKMINISSIBZMRMO-UHFFFAOYSA-N
XLogP3.95
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone (CID 167863070) is (1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone is Cc1cccc2nc(NCC3(O)CCN(C(=O)C4(C5CC5)CCC4)CC3)sc12.
What is the InChIKey of (1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone?
The InChIKey is KMINISSIBZMRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-15-4-2-5-17-18(15)28-20(24-17)23-14-21(27)10-12-25(13-11-21)19(26)22(8-3-9-22)16-6-7-16/h2,4-5,16,27H,3,6-14H2,1H3,(H,23,24).
What are the key properties of (1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone?
(1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone has a molecular weight of 399.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropylcyclobutyl)-[4-hydroxy-4-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 167863070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).