(3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide

C21H20ClN3O2S — CID 93309666

IUPAC(3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@@H]1C[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H20ClN3O2S/c1-12-16(22)6-4-8-17(12)23-19(26)15-9-13-10-28-11-25(13)21(15)14-5-2-3-7-18(14)24-20(21)27/h2-8,13,15H,9-11H2,1H3,(H,23,26)(H,24,27)/t13-,15+,21+/m1/s1
InChIKeyQMBJORFCCWELAW-CGSMKXTHSA-N
MW413.93 g/mol
LogP3.83
Rot. Bonds2

About (3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide

(3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide (PubChem CID 93309666) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is (3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide.

Molecular Properties

Compound Name(3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide
PubChem CID93309666
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name(3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@@H]1C[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H20ClN3O2S/c1-12-16(22)6-4-8-17(12)23-19(26)15-9-13-10-28-11-25(13)21(15)14-5-2-3-7-18(14)24-20(21)27/h2-8,13,15H,9-11H2,1H3,(H,23,26)(H,24,27)/t13-,15+,21+/m1/s1
InChIKeyQMBJORFCCWELAW-CGSMKXTHSA-N
XLogP3.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide with MolForge

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Related Compounds

N-(3-fluorophenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide
CID 53298979
methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 83283948
ethyl 4-[[(2R,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 26913533
N-(2-chlorophenyl)-1'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
CID 22553750
(2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 40920404
N-(3-chloro-2-methylphenyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901161
(2S,3R,8R)-N-[2-(4-fluorophenyl)ethyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163318712
(1S)-N-(3-chloro-2-methylphenyl)-2,2-bis(3-methylphenyl)cyclopropane-1-carboxamide
CID 7034112
(2S,3R,8R)-2'-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163304744
1-benzoyl-N-(3-chloro-2-methylphenyl)pyrrolidine-2-carboxamide
CID 46756268
(5R,6S,8R)-6-(piperazine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163315487
(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163305639

Frequently Asked Questions

What is the IUPAC name of (3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide?
The IUPAC name of (3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide (CID 93309666) is (3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide.
What is the SMILES notation for (3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide?
The canonical SMILES for (3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide is Cc1c(Cl)cccc1NC(=O)[C@@H]1C[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide?
The InChIKey is QMBJORFCCWELAW-CGSMKXTHSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-12-16(22)6-4-8-17(12)23-19(26)15-9-13-10-28-11-25(13)21(15)14-5-2-3-7-18(14)24-20(21)27/h2-8,13,15H,9-11H2,1H3,(H,23,26)(H,24,27)/t13-,15+,21+/m1/s1.
What are the key properties of (3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide?
(3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6'R,7'aR)-N-(3-chloro-2-methylphenyl)-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-6'-carboxamide is sourced from PubChem (CID 93309666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).