(5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile

C24H21N5S — CID 2470254

IUPAC(5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3s1)[C@H]1CCCN21
InChIInChI=1S/C24H21N5S/c1-16-18-14-24(15-25,23-26-19-10-5-6-11-20(19)30-23)21-12-7-13-28(21)22(18)29(27-16)17-8-3-2-4-9-17/h2-6,8-11,21H,7,12-14H2,1H3/t21-,24-/m1/s1
InChIKeyHXAIOWRZSWFKSA-ZJSXRUAMSA-N
MW411.53 g/mol
LogP4.78
Rot. Bonds2

About (5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile

(5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile (PubChem CID 2470254) has the molecular formula C24H21N5S and a molecular weight of 411.53 g/mol. Its IUPAC name is (5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile.

Molecular Properties

Compound Name(5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile
PubChem CID2470254
Molecular FormulaC24H21N5S
Molecular Weight411.53 g/mol
Exact Mass411.15
IUPAC Name(5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3s1)[C@H]1CCCN21
InChIInChI=1S/C24H21N5S/c1-16-18-14-24(15-25,23-26-19-10-5-6-11-20(19)30-23)21-12-7-13-28(21)22(18)29(27-16)17-8-3-2-4-9-17/h2-6,8-11,21H,7,12-14H2,1H3/t21-,24-/m1/s1
InChIKeyHXAIOWRZSWFKSA-ZJSXRUAMSA-N
XLogP4.78
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 8006525
(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 7777130
(5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione
CID 7999483
(5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
CID 98301237
4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 4782707
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CID 4830744
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
CID 17412105
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
CID 9025350
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Frequently Asked Questions

What is the IUPAC name of (5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile?
The IUPAC name of (5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile (CID 2470254) is (5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile.
What is the SMILES notation for (5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile?
The canonical SMILES for (5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3s1)[C@H]1CCCN21.
What is the InChIKey of (5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile?
The InChIKey is HXAIOWRZSWFKSA-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H21N5S/c1-16-18-14-24(15-25,23-26-19-10-5-6-11-20(19)30-23)21-12-7-13-28(21)22(18)29(27-16)17-8-3-2-4-9-17/h2-6,8-11,21H,7,12-14H2,1H3/t21-,24-/m1/s1.
What are the key properties of (5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile?
(5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile has a molecular weight of 411.53 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile is sourced from PubChem (CID 2470254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).