N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide

C23H25N3O2S — CID 164874859

IUPACN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
SMILESCN1CCC(c2nc3ccc(C(=O)N[C@@H]4c5ccccc5C[C@@H]4O)cc3s2)CC1
InChIInChI=1S/C23H25N3O2S/c1-26-10-8-14(9-11-26)23-24-18-7-6-16(13-20(18)29-23)22(28)25-21-17-5-3-2-4-15(17)12-19(21)27/h2-7,13-14,19,21,27H,8-12H2,1H3,(H,25,28)/t19-,21+/m0/s1
InChIKeySHWXETILNCYYQK-PZJWPPBQSA-N
MW407.54 g/mol
LogP3.49
Rot. Bonds3

About N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide

N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 164874859) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID164874859
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
SMILESCN1CCC(c2nc3ccc(C(=O)N[C@@H]4c5ccccc5C[C@@H]4O)cc3s2)CC1
InChIInChI=1S/C23H25N3O2S/c1-26-10-8-14(9-11-26)23-24-18-7-6-16(13-20(18)29-23)22(28)25-21-17-5-3-2-4-15(17)12-19(21)27/h2-7,13-14,19,21,27H,8-12H2,1H3,(H,25,28)/t19-,21+/m0/s1
InChIKeySHWXETILNCYYQK-PZJWPPBQSA-N
XLogP3.49
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide (CID 164874859) is N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide is CN1CCC(c2nc3ccc(C(=O)N[C@@H]4c5ccccc5C[C@@H]4O)cc3s2)CC1.
What is the InChIKey of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is SHWXETILNCYYQK-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-26-10-8-14(9-11-26)23-24-18-7-6-16(13-20(18)29-23)22(28)25-21-17-5-3-2-4-15(17)12-19(21)27/h2-7,13-14,19,21,27H,8-12H2,1H3,(H,25,28)/t19-,21+/m0/s1.
What are the key properties of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide?
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 164874859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).