N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide

C24H25N5O4S — CID 45237901

IUPACN-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
SMILESO=C1CC(C(=O)N2CCN(c3nc4ccccc4o3)CC2)Cc2nc(NC(=O)C3CCC3)sc21
InChIInChI=1S/C24H25N5O4S/c30-18-13-15(12-17-20(18)34-23(25-17)27-21(31)14-4-3-5-14)22(32)28-8-10-29(11-9-28)24-26-16-6-1-2-7-19(16)33-24/h1-2,6-7,14-15H,3-5,8-13H2,(H,25,27,31)
InChIKeyWNNVRPMVADKPPP-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.12
Rot. Bonds4

About N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide

N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide (PubChem CID 45237901) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
PubChem CID45237901
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
SMILESO=C1CC(C(=O)N2CCN(c3nc4ccccc4o3)CC2)Cc2nc(NC(=O)C3CCC3)sc21
InChIInChI=1S/C24H25N5O4S/c30-18-13-15(12-17-20(18)34-23(25-17)27-21(31)14-4-3-5-14)22(32)28-8-10-29(11-9-28)24-26-16-6-1-2-7-19(16)33-24/h1-2,6-7,14-15H,3-5,8-13H2,(H,25,27,31)
InChIKeyWNNVRPMVADKPPP-UHFFFAOYSA-N
XLogP3.12
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
CID 26399084
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-(1,3-benzoxazol-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 16594434
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-(1,3-benzoxazol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16592732
1-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylpiperidine-4-carboxamide
CID 25337579
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 16599200
N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide
CID 125156900
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
1-(1,3-benzoxazol-2-yl)-N-(2-iodophenyl)piperidine-4-carboxamide
CID 16590448

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide (CID 45237901) is N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide is O=C1CC(C(=O)N2CCN(c3nc4ccccc4o3)CC2)Cc2nc(NC(=O)C3CCC3)sc21.
What is the InChIKey of N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide?
The InChIKey is WNNVRPMVADKPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c30-18-13-15(12-17-20(18)34-23(25-17)27-21(31)14-4-3-5-14)22(32)28-8-10-29(11-9-28)24-26-16-6-1-2-7-19(16)33-24/h1-2,6-7,14-15H,3-5,8-13H2,(H,25,27,31).
What are the key properties of N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide?
N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 45237901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).