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

C29H32N6O3S — CID 158340172

IUPACN-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C29H32N6O3S/c1-20-8-9-22(24(18-20)38-27-31-23-6-3-4-7-25(23)39-27)19-34-14-5-11-29(34)12-16-33(17-13-29)28(37)35-15-10-26(32-35)30-21(2)36/h3-4,6-10,15,18H,5,11-14,16-17,19H2,1-2H3,(H,30,32,36)
InChIKeyGRBHYGVADUKWFG-UHFFFAOYSA-N
MW544.68 g/mol
LogP5.65
Rot. Bonds5

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

N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 158340172) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]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-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
PubChem CID158340172
Molecular FormulaC29H32N6O3S
Molecular Weight544.68 g/mol
Exact Mass544.23
IUPAC NameN-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C29H32N6O3S/c1-20-8-9-22(24(18-20)38-27-31-23-6-3-4-7-25(23)39-27)19-34-14-5-11-29(34)12-16-33(17-13-29)28(37)35-15-10-26(32-35)30-21(2)36/h3-4,6-10,15,18H,5,11-14,16-17,19H2,1-2H3,(H,30,32,36)
InChIKeyGRBHYGVADUKWFG-UHFFFAOYSA-N
XLogP5.65
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]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-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 158340172) is N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]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-methylphenyl]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-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1.
What is the InChIKey of N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is GRBHYGVADUKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-20-8-9-22(24(18-20)38-27-31-23-6-3-4-7-25(23)39-27)19-34-14-5-11-29(34)12-16-33(17-13-29)28(37)35-15-10-26(32-35)30-21(2)36/h3-4,6-10,15,18H,5,11-14,16-17,19H2,1-2H3,(H,30,32,36).
What are the key properties of N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[1-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 544.68 g/mol, XLogP of 5.65, 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-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 158340172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).