lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate

C22H25ClLiN5O3S — CID 67285475

IUPAClithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate
SMILESCC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCCC(=O)[O-])CC4)s2)cc1Cl.[Li+]
InChIInChI=1S/C22H26ClN5O3S.Li/c1-14(2)31-19-6-5-15(12-17(19)23)21-24-25-22(32-21)28-13-16-7-10-27(9-3-4-20(29)30)11-8-18(16)26-28;/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,29,30);/q;+1/p-1
InChIKeyGSHPFLFTLKGZQJ-UHFFFAOYSA-M
MW481.94 g/mol
LogP-0.23
Rot. Bonds8

About lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate

lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate (PubChem CID 67285475) has the molecular formula C22H25ClLiN5O3S and a molecular weight of 481.94 g/mol. Its IUPAC name is lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate.

Molecular Properties

Compound Namelithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate
PubChem CID67285475
Molecular FormulaC22H25ClLiN5O3S
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Namelithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate
SMILESCC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCCC(=O)[O-])CC4)s2)cc1Cl.[Li+]
InChIInChI=1S/C22H26ClN5O3S.Li/c1-14(2)31-19-6-5-15(12-17(19)23)21-24-25-22(32-21)28-13-16-7-10-27(9-3-4-20(29)30)11-8-18(16)26-28;/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,29,30);/q;+1/p-1
InChIKeyGSHPFLFTLKGZQJ-UHFFFAOYSA-M
XLogP-0.23
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate?
The IUPAC name of lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate (CID 67285475) is lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate.
What is the SMILES notation for lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate?
The canonical SMILES for lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate is CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCCC(=O)[O-])CC4)s2)cc1Cl.[Li+].
What is the InChIKey of lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate?
The InChIKey is GSHPFLFTLKGZQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26ClN5O3S.Li/c1-14(2)31-19-6-5-15(12-17(19)23)21-24-25-22(32-21)28-13-16-7-10-27(9-3-4-20(29)30)11-8-18(16)26-28;/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,29,30);/q;+1/p-1.
What are the key properties of lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate?
lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate has a molecular weight of 481.94 g/mol, XLogP of -0.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]butanoate is sourced from PubChem (CID 67285475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).