N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

C29H29F3N6O3S — CID 135332049

IUPACN-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3Oc3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C29H29F3N6O3S/c1-19(39)33-25-9-14-38(35-25)27(40)36-15-11-28(12-16-36)10-4-13-37(28)18-20-7-8-21(29(30,31)32)17-23(20)41-26-34-22-5-2-3-6-24(22)42-26/h2-3,5-9,14,17H,4,10-13,15-16,18H2,1H3,(H,33,35,39)
InChIKeyJRBJPWBTNIHVMD-UHFFFAOYSA-N
MW598.65 g/mol
LogP6.36
Rot. Bonds5

About N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332049) has the molecular formula C29H29F3N6O3S and a molecular weight of 598.65 g/mol. Its IUPAC name is N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332049
Molecular FormulaC29H29F3N6O3S
Molecular Weight598.65 g/mol
Exact Mass598.20
IUPAC NameN-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3Oc3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C29H29F3N6O3S/c1-19(39)33-25-9-14-38(35-25)27(40)36-15-11-28(12-16-36)10-4-13-37(28)18-20-7-8-21(29(30,31)32)17-23(20)41-26-34-22-5-2-3-6-24(22)42-26/h2-3,5-9,14,17H,4,10-13,15-16,18H2,1H3,(H,33,35,39)
InChIKeyJRBJPWBTNIHVMD-UHFFFAOYSA-N
XLogP6.36
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 135332049) is N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3Oc3nc4ccccc4s3)CC2)n1.
What is the InChIKey of N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is JRBJPWBTNIHVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O3S/c1-19(39)33-25-9-14-38(35-25)27(40)36-15-11-28(12-16-36)10-4-13-37(28)18-20-7-8-21(29(30,31)32)17-23(20)41-26-34-22-5-2-3-6-24(22)42-26/h2-3,5-9,14,17H,4,10-13,15-16,18H2,1H3,(H,33,35,39).
What are the key properties of N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 598.65 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).