N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide

C21H27N3O2S — CID 120630964

IUPACN-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide
SMILESCOCC1(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)c(C)s2)CCNCC1
InChIInChI=1S/C21H27N3O2S/c1-14-18(17-7-6-15-4-3-5-16(15)12-17)23-20(27-14)24-19(25)21(13-26-2)8-10-22-11-9-21/h6-7,12,22H,3-5,8-11,13H2,1-2H3,(H,23,24,25)
InChIKeyLWZGBQGCVAZTRD-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.56
Rot. Bonds5

About N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide

N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide (PubChem CID 120630964) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide
PubChem CID120630964
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide
SMILESCOCC1(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)c(C)s2)CCNCC1
InChIInChI=1S/C21H27N3O2S/c1-14-18(17-7-6-15-4-3-5-16(15)12-17)23-20(27-14)24-19(25)21(13-26-2)8-10-22-11-9-21/h6-7,12,22H,3-5,8-11,13H2,1-2H3,(H,23,24,25)
InChIKeyLWZGBQGCVAZTRD-UHFFFAOYSA-N
XLogP3.56
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide?
The IUPAC name of N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide (CID 120630964) is N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide is COCC1(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)c(C)s2)CCNCC1.
What is the InChIKey of N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide?
The InChIKey is LWZGBQGCVAZTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-14-18(17-7-6-15-4-3-5-16(15)12-17)23-20(27-14)24-19(25)21(13-26-2)8-10-22-11-9-21/h6-7,12,22H,3-5,8-11,13H2,1-2H3,(H,23,24,25).
What are the key properties of N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide?
N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-4-(methoxymethyl)piperidine-4-carboxamide is sourced from PubChem (CID 120630964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).