7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione

C26H32N4O2S — CID 3074211

IUPAC7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
SMILESO=C1C2CSCN2C(=O)CN1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H32N4O2S/c31-24-18-29(26(32)23-19-33-20-30(23)24)13-7-12-27-14-16-28(17-15-27)25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,23,25H,7,12-20H2
InChIKeyYMBTXTUDWLPOBV-UHFFFAOYSA-N
MW464.64 g/mol
LogP2.53
Rot. Bonds7

About 7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione

7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione (PubChem CID 3074211) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione.

Molecular Properties

Compound Name7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
PubChem CID3074211
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
SMILESO=C1C2CSCN2C(=O)CN1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H32N4O2S/c31-24-18-29(26(32)23-19-33-20-30(23)24)13-7-12-27-14-16-28(17-15-27)25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,23,25H,7,12-20H2
InChIKeyYMBTXTUDWLPOBV-UHFFFAOYSA-N
XLogP2.53
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8aR)-7-[3-(trifluoromethyl)benzyl]tetrahydro[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 11909677
(R)-7-(4-Fluoro-benzyl)-tetrahydro-thiazolo[3,4-a]pyrazine-5,8-dione
CID 7005445
(8aR)-7-(2-fluorobenzyl)tetrahydro[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 11909720
3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-6-phenyl-7-(phenylmethyl)-
CID 3074210
3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-7-(phenylmethyl)-
CID 4835028
3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-7-(2-phenylethyl)-
CID 4835892
3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-2,2-dimethyl-1,3-thiazolidine-4-carboxamide
CID 51051335
1-(3-methylbenzyl)-4-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}piperazine
CID 70773921
2-(3-Phenylthiomorpholin-4-yl)-1-pyrrolidin-1-ylethanone
CID 72012338
1-(4-Acetylpiperazin-1-YL)-2-{4-phenyl-4H,5H,6H,7H-thieno[3,2-C]pyridin-5-YL}ethan-1-one
CID 46074714
N-benzyl-4-(1-benzylpiperidin-4-yl)-3-methyl-5-oxothiomorpholine-3-carboxamide
CID 53383025
CID 134805869
CID 134805869

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The IUPAC name of 7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione (CID 3074211) is 7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione.
What is the SMILES notation for 7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The canonical SMILES for 7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione is O=C1C2CSCN2C(=O)CN1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The InChIKey is YMBTXTUDWLPOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c31-24-18-29(26(32)23-19-33-20-30(23)24)13-7-12-27-14-16-28(17-15-27)25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,23,25H,7,12-20H2.
What are the key properties of 7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione has a molecular weight of 464.64 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione is sourced from PubChem (CID 3074211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).