5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one

C23H29N3O5S — CID 10479328

IUPAC5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESCOc1ccc(CN2CC(=O)N(CC(O)CN3CCCC3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H29N3O5S/c1-31-20-10-8-18(9-11-20)14-25-17-23(28)26(16-19(27)15-24-12-4-5-13-24)21-6-2-3-7-22(21)32(25,29)30/h2-3,6-11,19,27H,4-5,12-17H2,1H3
InChIKeyXRVGCKDSSIHIPC-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.69
Rot. Bonds7

About 5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one

5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (PubChem CID 10479328) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.

Molecular Properties

Compound Name5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
PubChem CID10479328
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESCOc1ccc(CN2CC(=O)N(CC(O)CN3CCCC3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H29N3O5S/c1-31-20-10-8-18(9-11-20)14-25-17-23(28)26(16-19(27)15-24-12-4-5-13-24)21-6-2-3-7-22(21)32(25,29)30/h2-3,6-11,19,27H,4-5,12-17H2,1H3
InChIKeyXRVGCKDSSIHIPC-UHFFFAOYSA-N
XLogP1.69
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone
CID 53151438
5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 20970942
N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22588995
2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione
CID 74226848
5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 20970905
(2R)-1-(azepan-1-yl)-3-[2-(4-methoxyphenyl)indol-1-yl]propan-2-ol
CID 7064426
(2S)-1-[2-(4-methoxyphenyl)indol-1-yl]-3-piperidin-1-ylpropan-2-ol
CID 1180091
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 158523220
1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
CID 134033696
1-(4-methoxyphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56645217

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The IUPAC name of 5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (CID 10479328) is 5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.
What is the SMILES notation for 5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The canonical SMILES for 5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is COc1ccc(CN2CC(=O)N(CC(O)CN3CCCC3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The InChIKey is XRVGCKDSSIHIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-31-20-10-8-18(9-11-20)14-25-17-23(28)26(16-19(27)15-24-12-4-5-13-24)21-6-2-3-7-22(21)32(25,29)30/h2-3,6-11,19,27H,4-5,12-17H2,1H3.
What are the key properties of 5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one has a molecular weight of 459.57 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is sourced from PubChem (CID 10479328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).