N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide

C18H20ClN3O3S — CID 163367705

IUPACN-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide
SMILESO=C(NC1CC2(C1)CN(c1nc3cc(Cl)ccc3o1)C2)C1CCS(=O)C1
InChIInChI=1S/C18H20ClN3O3S/c19-12-1-2-15-14(5-12)21-17(25-15)22-9-18(10-22)6-13(7-18)20-16(23)11-3-4-26(24)8-11/h1-2,5,11,13H,3-4,6-10H2,(H,20,23)
InChIKeyQRDQTNXVJGPTSM-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.33
Rot. Bonds3

About N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide

N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide (PubChem CID 163367705) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide
PubChem CID163367705
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC NameN-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide
SMILESO=C(NC1CC2(C1)CN(c1nc3cc(Cl)ccc3o1)C2)C1CCS(=O)C1
InChIInChI=1S/C18H20ClN3O3S/c19-12-1-2-15-14(5-12)21-17(25-15)22-9-18(10-22)6-13(7-18)20-16(23)11-3-4-26(24)8-11/h1-2,5,11,13H,3-4,6-10H2,(H,20,23)
InChIKeyQRDQTNXVJGPTSM-UHFFFAOYSA-N
XLogP2.33
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 163367667
N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 163367723
1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163349240
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-3,3-difluorocyclopentane-1-carboxamide
CID 167081478
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 163378921
2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
CID 174199831
4-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperazine-1-carboxamide
CID 71520912
2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid
CID 174200406
1-(6-chloro-1,3-benzoxazol-2-yl)-N-(oxan-4-yl)piperidine-4-carboxamide
CID 154822947
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[(1R,2R)-2-methylcyclopentyl]piperidine-4-carboxamide
CID 129373214
2-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165432232
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]cyclopropanesulfonamide
CID 154883057

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide?
The IUPAC name of N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide (CID 163367705) is N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide is O=C(NC1CC2(C1)CN(c1nc3cc(Cl)ccc3o1)C2)C1CCS(=O)C1.
What is the InChIKey of N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide?
The InChIKey is QRDQTNXVJGPTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-12-1-2-15-14(5-12)21-17(25-15)22-9-18(10-22)6-13(7-18)20-16(23)11-3-4-26(24)8-11/h1-2,5,11,13H,3-4,6-10H2,(H,20,23).
What are the key properties of N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide?
N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide has a molecular weight of 393.90 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-1-oxothiolane-3-carboxamide is sourced from PubChem (CID 163367705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).