N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide

C21H17ClN4O5S — CID 41111460

IUPACN-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1cc3c(cc1Cl)OCO3)c1ccccc12
InChIInChI=1S/C21H17ClN4O5S/c1-11(27)23-20-24-26(12(2)28)21(32-20)14-5-3-4-6-16(14)25(19(21)29)9-13-7-17-18(8-15(13)22)31-10-30-17/h3-8H,9-10H2,1-2H3,(H,23,24,27)/t21-/m1/s1
InChIKeyANGXVDQJJUNHQZ-OAQYLSRUSA-N
MW472.91 g/mol
LogP2.77
Rot. Bonds2

About N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide

N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (PubChem CID 41111460) has the molecular formula C21H17ClN4O5S and a molecular weight of 472.91 g/mol. Its IUPAC name is N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
PubChem CID41111460
Molecular FormulaC21H17ClN4O5S
Molecular Weight472.91 g/mol
Exact Mass472.06
IUPAC NameN-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1cc3c(cc1Cl)OCO3)c1ccccc12
InChIInChI=1S/C21H17ClN4O5S/c1-11(27)23-20-24-26(12(2)28)21(32-20)14-5-3-4-6-16(14)25(19(21)29)9-13-7-17-18(8-15(13)22)31-10-30-17/h3-8H,9-10H2,1-2H3,(H,23,24,27)/t21-/m1/s1
InChIKeyANGXVDQJJUNHQZ-OAQYLSRUSA-N
XLogP2.77
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5R)-4-acetyl-1'-[(2-chlorophenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840418
N-[(5S)-4-acetyl-1'-benzyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 1088093
N-[(5R)-4-acetyl-1'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40919137
N-[4-acetyl-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 20896495
N-[(5R)-4-acetyl-7'-chloro-1'-[(4-ethoxyphenyl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41254651
N-[4-acetyl-7'-methyl-2'-oxo-1'-[(2-propan-2-yloxyphenyl)methyl]spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 22696445
N-[(5S)-4-acetyl-7'-methyl-2'-oxo-1'-[(2-propan-2-yloxyphenyl)methyl]spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 27542938
N-[(5S)-4-acetyl-1'-ethyl-7'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840449
N-[(5S)-4-acetyl-1'-butyl-5'-methyl-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 2006791
N-[(5S)-1'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2'-oxo-4-propanoylspiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]propanamide
CID 41063384
N-[(5R)-4-acetyl-7'-methyl-2'-oxo-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 41455097
N-[(5S)-4-acetyl-5'-methyl-2'-oxo-1'-(2-phenoxyethyl)spiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide
CID 40840443

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The IUPAC name of N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide (CID 41111460) is N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide.
What is the SMILES notation for N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The canonical SMILES for N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1cc3c(cc1Cl)OCO3)c1ccccc12.
What is the InChIKey of N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
The InChIKey is ANGXVDQJJUNHQZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17ClN4O5S/c1-11(27)23-20-24-26(12(2)28)21(32-20)14-5-3-4-6-16(14)25(19(21)29)9-13-7-17-18(8-15(13)22)31-10-30-17/h3-8H,9-10H2,1-2H3,(H,23,24,27)/t21-/m1/s1.
What are the key properties of N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide?
N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide has a molecular weight of 472.91 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-4-acetyl-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2'-oxospiro[1,3,4-thiadiazole-5,3'-indole]-2-yl]acetamide is sourced from PubChem (CID 41111460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).