N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide

C23H30ClN3O2S — CID 163367719

IUPACN-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide
SMILESCC1(C(=O)NC2CCC3(CC2)CCN(c2nc4cc(Cl)ccc4o2)CC3)CCSC1
InChIInChI=1S/C23H30ClN3O2S/c1-22(10-13-30-15-22)20(28)25-17-4-6-23(7-5-17)8-11-27(12-9-23)21-26-18-14-16(24)2-3-19(18)29-21/h2-3,14,17H,4-13,15H2,1H3,(H,25,28)
InChIKeyWHPGVWOINBXNFI-UHFFFAOYSA-N
MW448.03 g/mol
LogP5.27
Rot. Bonds3

About N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide

N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide (PubChem CID 163367719) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide
PubChem CID163367719
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC NameN-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide
SMILESCC1(C(=O)NC2CCC3(CC2)CCN(c2nc4cc(Cl)ccc4o2)CC3)CCSC1
InChIInChI=1S/C23H30ClN3O2S/c1-22(10-13-30-15-22)20(28)25-17-4-6-23(7-5-17)8-11-27(12-9-23)21-26-18-14-16(24)2-3-19(18)29-21/h2-3,14,17H,4-13,15H2,1H3,(H,25,28)
InChIKeyWHPGVWOINBXNFI-UHFFFAOYSA-N
XLogP5.27
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.03
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde
CID 163367728
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
4-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperazine-1-carboxamide
CID 71520912
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
CID 155800806
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]methanesulfonamide
CID 166603296
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid
CID 174200406
ethyl 1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46735169
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 172882629

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide?
The IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide (CID 163367719) is N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide.
What is the SMILES notation for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide?
The canonical SMILES for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide is CC1(C(=O)NC2CCC3(CC2)CCN(c2nc4cc(Cl)ccc4o2)CC3)CCSC1.
What is the InChIKey of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide?
The InChIKey is WHPGVWOINBXNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2S/c1-22(10-13-30-15-22)20(28)25-17-4-6-23(7-5-17)8-11-27(12-9-23)21-26-18-14-16(24)2-3-19(18)29-21/h2-3,14,17H,4-13,15H2,1H3,(H,25,28).
What are the key properties of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide?
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide has a molecular weight of 448.03 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-3-azaspiro[5.5]undecan-9-yl]-3-methylthiolane-3-carboxamide is sourced from PubChem (CID 163367719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).