tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate

C23H33N3O3S — CID 96541332

IUPACtert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)CCCc2nc3ccccc3s2)C1
InChIInChI=1S/C23H33N3O3S/c1-16(24-22(28)29-23(2,3)4)17-9-8-14-26(15-17)21(27)13-7-12-20-25-18-10-5-6-11-19(18)30-20/h5-6,10-11,16-17H,7-9,12-15H2,1-4H3,(H,24,28)/t16-,17-/m1/s1
InChIKeyHJYGUJINQJRGME-IAGOWNOFSA-N
MW431.60 g/mol
LogP4.77
Rot. Bonds6

About tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate

tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate (PubChem CID 96541332) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate
PubChem CID96541332
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Nametert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)CCCc2nc3ccccc3s2)C1
InChIInChI=1S/C23H33N3O3S/c1-16(24-22(28)29-23(2,3)4)17-9-8-14-26(15-17)21(27)13-7-12-20-25-18-10-5-6-11-19(18)30-20/h5-6,10-11,16-17H,7-9,12-15H2,1-4H3,(H,24,28)/t16-,17-/m1/s1
InChIKeyHJYGUJINQJRGME-IAGOWNOFSA-N
XLogP4.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate with MolForge

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Related Compounds

5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55895664
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42564843
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate
CID 97019216
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate (CID 96541332) is tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)CCCc2nc3ccccc3s2)C1.
What is the InChIKey of tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate?
The InChIKey is HJYGUJINQJRGME-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-16(24-22(28)29-23(2,3)4)17-9-8-14-26(15-17)21(27)13-7-12-20-25-18-10-5-6-11-19(18)30-20/h5-6,10-11,16-17H,7-9,12-15H2,1-4H3,(H,24,28)/t16-,17-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate has a molecular weight of 431.60 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 96541332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).