2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone

C37H48N6O3S2 — CID 143975758

IUPAC2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone
SMILESCN(C(=O)C(N)C1CCc2nc(CC(=O)N3CCCC3)sc2C1)C1CCC1.O=C(Cc1nc2c(s1)Cc1ccccc1-2)N1CCCCC1
InChIInChI=1S/C20H30N4O2S.C17H18N2OS/c1-23(14-5-4-6-14)20(26)19(21)13-7-8-15-16(11-13)27-17(22-15)12-18(25)24-9-2-3-10-24;20-16(19-8-4-1-5-9-19)11-15-18-17-13-7-3-2-6-12(13)10-14(17)21-15/h13-14,19H,2-12,21H2,1H3;2-3,6-7H,1,4-5,8-11H2
InChIKeyRCHYGPKMLLOENX-UHFFFAOYSA-N
MW688.96 g/mol
LogP5.02
Rot. Bonds7

About 2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone

2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone (PubChem CID 143975758) has the molecular formula C37H48N6O3S2 and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone
PubChem CID143975758
Molecular FormulaC37H48N6O3S2
Molecular Weight688.96 g/mol
Exact Mass688.32
IUPAC Name2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone
SMILESCN(C(=O)C(N)C1CCc2nc(CC(=O)N3CCCC3)sc2C1)C1CCC1.O=C(Cc1nc2c(s1)Cc1ccccc1-2)N1CCCCC1
InChIInChI=1S/C20H30N4O2S.C17H18N2OS/c1-23(14-5-4-6-14)20(26)19(21)13-7-8-15-16(11-13)27-17(22-15)12-18(25)24-9-2-3-10-24;20-16(19-8-4-1-5-9-19)11-15-18-17-13-7-3-2-6-12(13)10-14(17)21-15/h13-14,19H,2-12,21H2,1H3;2-3,6-7H,1,4-5,8-11H2
InChIKeyRCHYGPKMLLOENX-UHFFFAOYSA-N
XLogP5.02
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone (CID 143975758) is 2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone is CN(C(=O)C(N)C1CCc2nc(CC(=O)N3CCCC3)sc2C1)C1CCC1.O=C(Cc1nc2c(s1)Cc1ccccc1-2)N1CCCCC1.
What is the InChIKey of 2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone?
The InChIKey is RCHYGPKMLLOENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S.C17H18N2OS/c1-23(14-5-4-6-14)20(26)19(21)13-7-8-15-16(11-13)27-17(22-15)12-18(25)24-9-2-3-10-24;20-16(19-8-4-1-5-9-19)11-15-18-17-13-7-3-2-6-12(13)10-14(17)21-15/h13-14,19H,2-12,21H2,1H3;2-3,6-7H,1,4-5,8-11H2.
What are the key properties of 2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone?
2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone has a molecular weight of 688.96 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclobutyl-N-methyl-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide;2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 143975758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).