N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide

C22H21N3O3S — CID 1458133

IUPACN-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)C[C@H](C)N4C(C)=O)cs2)c1
InChIInChI=1S/C22H21N3O3S/c1-13-9-17-10-15(7-8-20(17)25(13)14(2)26)19-12-29-22(23-19)24-21(27)16-5-4-6-18(11-16)28-3/h4-8,10-13H,9H2,1-3H3,(H,23,24,27)/t13-/m0/s1
InChIKeyLLKVAYOBNCBXCE-ZDUSSCGKSA-N
MW407.50 g/mol
LogP4.37
Rot. Bonds4

About N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide

N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide (PubChem CID 1458133) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide
PubChem CID1458133
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)C[C@H](C)N4C(C)=O)cs2)c1
InChIInChI=1S/C22H21N3O3S/c1-13-9-17-10-15(7-8-20(17)25(13)14(2)26)19-12-29-22(23-19)24-21(27)16-5-4-6-18(11-16)28-3/h4-8,10-13H,9H2,1-3H3,(H,23,24,27)/t13-/m0/s1
InChIKeyLLKVAYOBNCBXCE-ZDUSSCGKSA-N
XLogP4.37
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-acetyl-2,3-dihydroindol-6-yl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 39073464
3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 1458923
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 734137
4-methyl-N-[4-[(2R)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 1458875
3-acetamido-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748170
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208
3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 1458222
3-methoxy-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 4527013
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 19196276
3-cyano-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 7733305
1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 84564792

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide (CID 1458133) is N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)C[C@H](C)N4C(C)=O)cs2)c1.
What is the InChIKey of N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide?
The InChIKey is LLKVAYOBNCBXCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-13-9-17-10-15(7-8-20(17)25(13)14(2)26)19-12-29-22(23-19)24-21(27)16-5-4-6-18(11-16)28-3/h4-8,10-13H,9H2,1-3H3,(H,23,24,27)/t13-/m0/s1.
What are the key properties of N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide?
N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide has a molecular weight of 407.50 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 1458133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).