4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide

C24H29N3O2S — CID 56551795

IUPAC4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C24H29N3O2S/c28-20-12-14-27(15-13-20)17-19-10-8-18(9-11-19)16-25-23(29)6-3-7-24-26-21-4-1-2-5-22(21)30-24/h1-2,4-5,8-11,20,28H,3,6-7,12-17H2,(H,25,29)
InChIKeyOEIMKXWODMWHFV-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.89
Rot. Bonds8

About 4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide (PubChem CID 56551795) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide
PubChem CID56551795
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C24H29N3O2S/c28-20-12-14-27(15-13-20)17-19-10-8-18(9-11-19)16-25-23(29)6-3-7-24-26-21-4-1-2-5-22(21)30-24/h1-2,4-5,8-11,20,28H,3,6-7,12-17H2,(H,25,29)
InChIKeyOEIMKXWODMWHFV-UHFFFAOYSA-N
XLogP3.89
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 27887204
5-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 9270471
2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24550639
3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 8590097
4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 41419274
5-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pentanamide
CID 9481603
1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 55859277
4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 71878399
3-(1,3-benzothiazol-2-yl)-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 17440094
2-benzhydryloxy-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 56551787
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide (CID 56551795) is 4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide is O=C(CCCc1nc2ccccc2s1)NCc1ccc(CN2CCC(O)CC2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide?
The InChIKey is OEIMKXWODMWHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c28-20-12-14-27(15-13-20)17-19-10-8-18(9-11-19)16-25-23(29)6-3-7-24-26-21-4-1-2-5-22(21)30-24/h1-2,4-5,8-11,20,28H,3,6-7,12-17H2,(H,25,29).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide has a molecular weight of 423.58 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide is sourced from PubChem (CID 56551795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).