(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone

C18H22N4OS — CID 87488588

IUPAC(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESNc1nc2c(s1)CCCC2C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H22N4OS/c19-18-20-16-14(7-4-8-15(16)24-18)17(23)22-11-9-21(10-12-22)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,19,20)
InChIKeyKEDQBQITOFFXKQ-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.49
Rot. Bonds2

About (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone

(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 87488588) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID87488588
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESNc1nc2c(s1)CCCC2C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H22N4OS/c19-18-20-16-14(7-4-8-15(16)24-18)17(23)22-11-9-21(10-12-22)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,19,20)
InChIKeyKEDQBQITOFFXKQ-UHFFFAOYSA-N
XLogP2.49
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 87487579
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
CID 84679162
(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 166299369
4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)morpholine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155964591
N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16945861
1-[5-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 22513361
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
(2-aminocyclohexyl)-(4-phenylpiperazin-1-yl)methanone
CID 64818303
4-chloro-N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 16945509
(2-hydroxycyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 110013572
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)isoindole-1,3-dione
CID 87941436
2,3-dihydro-1H-inden-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 112532321

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone (CID 87488588) is (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone is Nc1nc2c(s1)CCCC2C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is KEDQBQITOFFXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c19-18-20-16-14(7-4-8-15(16)24-18)17(23)22-11-9-21(10-12-22)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,19,20).
What are the key properties of (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone?
(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 342.47 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 87488588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).