2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

C21H21N5OS — CID 135809530

IUPAC2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(Cc3nc4ccccc4s3)CC2)nc2ccccc12
InChIInChI=1S/C21H21N5OS/c27-21-15-5-1-2-6-16(15)22-19(24-21)13-25-9-11-26(12-10-25)14-20-23-17-7-3-4-8-18(17)28-20/h1-8H,9-14H2,(H,22,24,27)
InChIKeySAYJVEXEUOCQFC-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.85
Rot. Bonds4

About 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135809530) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135809530
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(Cc3nc4ccccc4s3)CC2)nc2ccccc12
InChIInChI=1S/C21H21N5OS/c27-21-15-5-1-2-6-16(15)22-19(24-21)13-25-9-11-26(12-10-25)14-20-23-17-7-3-4-8-18(17)28-20/h1-8H,9-14H2,(H,22,24,27)
InChIKeySAYJVEXEUOCQFC-UHFFFAOYSA-N
XLogP2.85
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135620645
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 9070499
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135767703
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891492
2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135930616
1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875147

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135809530) is 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN(Cc3nc4ccccc4s3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is SAYJVEXEUOCQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c27-21-15-5-1-2-6-16(15)22-19(24-21)13-25-9-11-26(12-10-25)14-20-23-17-7-3-4-8-18(17)28-20/h1-8H,9-14H2,(H,22,24,27).
What are the key properties of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 391.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135809530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).