N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C26H25FN4O4S — CID 16945861

IUPACN-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H25FN4O4S/c27-17-5-7-18(8-6-17)30-10-12-31(13-11-30)25(33)19-2-1-3-22-23(19)28-26(36-22)29-24(32)16-4-9-20-21(14-16)35-15-34-20/h4-9,14,19H,1-3,10-13,15H2,(H,28,29,32)
InChIKeyMTZXWYOVGUPXQW-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.03
Rot. Bonds4

About N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 16945861) has the molecular formula C26H25FN4O4S and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID16945861
Molecular FormulaC26H25FN4O4S
Molecular Weight508.58 g/mol
Exact Mass508.16
IUPAC NameN-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H25FN4O4S/c27-17-5-7-18(8-6-17)30-10-12-31(13-11-30)25(33)19-2-1-3-22-23(19)28-26(36-22)29-24(32)16-4-9-20-21(14-16)35-15-34-20/h4-9,14,19H,1-3,10-13,15H2,(H,28,29,32)
InChIKeyMTZXWYOVGUPXQW-UHFFFAOYSA-N
XLogP4.03
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4S)-4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40935808
N-[4-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16945846
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936050
ethyl 4-[(4R)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]piperazine-1-carboxylate
CID 40946274
N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16945907
2-(1,3-benzodioxole-5-carbonylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945870
2-(1,3-benzodioxole-5-carbonylamino)-N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945942
4-methoxy-N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 16945669
2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947788
2-(1,3-benzodioxole-5-carbonylamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945873
N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 16945699
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl]-4-methoxybenzamide
CID 16947953

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 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) is N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1nc2c(s1)CCCC2C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MTZXWYOVGUPXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c27-17-5-7-18(8-6-17)30-10-12-31(13-11-30)25(33)19-2-1-3-22-23(19)28-26(36-22)29-24(32)16-4-9-20-21(14-16)35-15-34-20/h4-9,14,19H,1-3,10-13,15H2,(H,28,29,32).
What are the key properties of N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 16945861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).