3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide

C26H29N5O4S3 — CID 164852492

IUPAC3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide
SMILESCc1nc(C)c(-c2cccc(C(=O)N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc5[nH]c(=O)sc5c4)CC3)c2)s1
InChIInChI=1S/C26H29N5O4S3/c1-16(27-25(32)20-6-4-5-19(13-20)24-17(2)28-18(3)36-24)15-30-9-11-31(12-10-30)38(34,35)21-7-8-22-23(14-21)37-26(33)29-22/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,27,32)(H,29,33)/t16-/m0/s1
InChIKeyLIISGKXPHFOHOG-INIZCTEOSA-N
MW571.75 g/mol
LogP3.45
Rot. Bonds7

About 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide

3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide (PubChem CID 164852492) has the molecular formula C26H29N5O4S3 and a molecular weight of 571.75 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide
PubChem CID164852492
Molecular FormulaC26H29N5O4S3
Molecular Weight571.75 g/mol
Exact Mass571.14
IUPAC Name3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide
SMILESCc1nc(C)c(-c2cccc(C(=O)N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc5[nH]c(=O)sc5c4)CC3)c2)s1
InChIInChI=1S/C26H29N5O4S3/c1-16(27-25(32)20-6-4-5-19(13-20)24-17(2)28-18(3)36-24)15-30-9-11-31(12-10-30)38(34,35)21-7-8-22-23(14-21)37-26(33)29-22/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,27,32)(H,29,33)/t16-/m0/s1
InChIKeyLIISGKXPHFOHOG-INIZCTEOSA-N
XLogP3.45
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.75
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide (CID 164852492) is 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide is Cc1nc(C)c(-c2cccc(C(=O)N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc5[nH]c(=O)sc5c4)CC3)c2)s1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide?
The InChIKey is LIISGKXPHFOHOG-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29N5O4S3/c1-16(27-25(32)20-6-4-5-19(13-20)24-17(2)28-18(3)36-24)15-30-9-11-31(12-10-30)38(34,35)21-7-8-22-23(14-21)37-26(33)29-22/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,27,32)(H,29,33)/t16-/m0/s1.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide?
3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide has a molecular weight of 571.75 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(2S)-1-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 164852492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).