2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide

C23H26N6O4S — CID 143665950

IUPAC2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(O)N(c1nc(C(=O)Nc3cnccc3N3CCN[C@H](CO)C3)cs1)C2
InChIInChI=1S/C23H26N6O4S/c1-33-16-3-2-14-10-29(22(32)17(14)8-16)23-27-19(13-34-23)21(31)26-18-9-24-5-4-20(18)28-7-6-25-15(11-28)12-30/h2-5,8-9,13,15,22,25,30,32H,6-7,10-12H2,1H3,(H,26,31)/t15-,22?/m0/s1
InChIKeyYRUPMPRCVITEEM-UEDXYCIISA-N
MW482.57 g/mol
LogP1.58
Rot. Bonds6

About 2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide

2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 143665950) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID143665950
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(O)N(c1nc(C(=O)Nc3cnccc3N3CCN[C@H](CO)C3)cs1)C2
InChIInChI=1S/C23H26N6O4S/c1-33-16-3-2-14-10-29(22(32)17(14)8-16)23-27-19(13-34-23)21(31)26-18-9-24-5-4-20(18)28-7-6-25-15(11-28)12-30/h2-5,8-9,13,15,22,25,30,32H,6-7,10-12H2,1H3,(H,26,31)/t15-,22?/m0/s1
InChIKeyYRUPMPRCVITEEM-UEDXYCIISA-N
XLogP1.58
TPSA123.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (CID 143665950) is 2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is COc1ccc2c(c1)C(O)N(c1nc(C(=O)Nc3cnccc3N3CCN[C@H](CO)C3)cs1)C2.
What is the InChIKey of 2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YRUPMPRCVITEEM-UEDXYCIISA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-33-16-3-2-14-10-29(22(32)17(14)8-16)23-27-19(13-34-23)21(31)26-18-9-24-5-4-20(18)28-7-6-25-15(11-28)12-30/h2-5,8-9,13,15,22,25,30,32H,6-7,10-12H2,1H3,(H,26,31)/t15-,22?/m0/s1.
What are the key properties of 2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 482.57 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-N-[4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143665950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).