(4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C22H28N4O3S — CID 95388861

IUPAC(4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)C23CCCC3)s1
InChIInChI=1S/C22H28N4O3S/c1-14(2)12-26-20(28)16-9-5-4-8-15(16)18(22(26)10-6-7-11-22)19(27)23-21-25-24-17(30-21)13-29-3/h4-5,8-9,14,18H,6-7,10-13H2,1-3H3,(H,23,25,27)/t18-/m0/s1
InChIKeyRMHPHUKKIJHYLL-SFHVURJKSA-N
MW428.56 g/mol
LogP3.83
Rot. Bonds6

About (4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

(4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 95388861) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID95388861
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)C23CCCC3)s1
InChIInChI=1S/C22H28N4O3S/c1-14(2)12-26-20(28)16-9-5-4-8-15(16)18(22(26)10-6-7-11-22)19(27)23-21-25-24-17(30-21)13-29-3/h4-5,8-9,14,18H,6-7,10-13H2,1-3H3,(H,23,25,27)/t18-/m0/s1
InChIKeyRMHPHUKKIJHYLL-SFHVURJKSA-N
XLogP3.83
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[[(4S)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 99984529
methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 99984524
methyl (2R)-2-[[2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 91636570
(4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-2-ylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859122
(4R)-2-(2-methylpropyl)-N-(6-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 96557960
(4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 96557161
2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cycloheptane]-4-carboxylic acid
CID 110457672
N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 56761526
N-[2-(2-methoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 75465740
(4R)-2-(2-methoxyethyl)-1-oxo-N-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39315414
methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate
CID 99985870
(4S)-2-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95390224

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of (4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 95388861) is (4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for (4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for (4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is COCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)C23CCCC3)s1.
What is the InChIKey of (4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is RMHPHUKKIJHYLL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-14(2)12-26-20(28)16-9-5-4-8-15(16)18(22(26)10-6-7-11-22)19(27)23-21-25-24-17(30-21)13-29-3/h4-5,8-9,14,18H,6-7,10-13H2,1-3H3,(H,23,25,27)/t18-/m0/s1.
What are the key properties of (4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
(4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 95388861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).