1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide

C21H26N4O5S2 — CID 177333275

IUPAC1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide
SMILESO=C(CSc1nc2ccc(NC(=O)C3CCN(CCO)C(=O)C3)cc2s1)N[C@@H]1CCOC1
InChIInChI=1S/C21H26N4O5S2/c26-7-6-25-5-3-13(9-19(25)28)20(29)23-14-1-2-16-17(10-14)32-21(24-16)31-12-18(27)22-15-4-8-30-11-15/h1-2,10,13,15,26H,3-9,11-12H2,(H,22,27)(H,23,29)/t13?,15-/m1/s1
InChIKeyBLJKOBONKXMITQ-AWKYBWMHSA-N
MW478.60 g/mol
LogP1.46
Rot. Bonds8

About 1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide

1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide (PubChem CID 177333275) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide
PubChem CID177333275
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC Name1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide
SMILESO=C(CSc1nc2ccc(NC(=O)C3CCN(CCO)C(=O)C3)cc2s1)N[C@@H]1CCOC1
InChIInChI=1S/C21H26N4O5S2/c26-7-6-25-5-3-13(9-19(25)28)20(29)23-14-1-2-16-17(10-14)32-21(24-16)31-12-18(27)22-15-4-8-30-11-15/h1-2,10,13,15,26H,3-9,11-12H2,(H,22,27)(H,23,29)/t13?,15-/m1/s1
InChIKeyBLJKOBONKXMITQ-AWKYBWMHSA-N
XLogP1.46
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333281
N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 177333179
5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
CID 177333419
methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate
CID 177333175
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 177333336
N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1251731
N-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 5035815
N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333284
methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3750114
(3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2466486
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide (CID 177333275) is 1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide is O=C(CSc1nc2ccc(NC(=O)C3CCN(CCO)C(=O)C3)cc2s1)N[C@@H]1CCOC1.
What is the InChIKey of 1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide?
The InChIKey is BLJKOBONKXMITQ-AWKYBWMHSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c26-7-6-25-5-3-13(9-19(25)28)20(29)23-14-1-2-16-17(10-14)32-21(24-16)31-12-18(27)22-15-4-8-30-11-15/h1-2,10,13,15,26H,3-9,11-12H2,(H,22,27)(H,23,29)/t13?,15-/m1/s1.
What are the key properties of 1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide?
1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 177333275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).