3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide

C22H29N5O5S — CID 177039697

IUPAC3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide
SMILESCCc1noc(C)c1Cn1c(NC[C@H](C)O)nc2ccc(S(=O)(=O)NC3(C)CC3)cc2c1=O
InChIInChI=1S/C22H29N5O5S/c1-5-18-17(14(3)32-25-18)12-27-20(29)16-10-15(33(30,31)26-22(4)8-9-22)6-7-19(16)24-21(27)23-11-13(2)28/h6-7,10,13,26,28H,5,8-9,11-12H2,1-4H3,(H,23,24)/t13-/m0/s1
InChIKeyLJHYIUZLYURLBZ-ZDUSSCGKSA-N
MW475.57 g/mol
LogP1.93
Rot. Bonds9

About 3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide

3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide (PubChem CID 177039697) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide
PubChem CID177039697
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide
SMILESCCc1noc(C)c1Cn1c(NC[C@H](C)O)nc2ccc(S(=O)(=O)NC3(C)CC3)cc2c1=O
InChIInChI=1S/C22H29N5O5S/c1-5-18-17(14(3)32-25-18)12-27-20(29)16-10-15(33(30,31)26-22(4)8-9-22)6-7-19(16)24-21(27)23-11-13(2)28/h6-7,10,13,26,28H,5,8-9,11-12H2,1-4H3,(H,23,24)/t13-/m0/s1
InChIKeyLJHYIUZLYURLBZ-ZDUSSCGKSA-N
XLogP1.93
TPSA139.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide?
The IUPAC name of 3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide (CID 177039697) is 3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide.
What is the SMILES notation for 3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide?
The canonical SMILES for 3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide is CCc1noc(C)c1Cn1c(NC[C@H](C)O)nc2ccc(S(=O)(=O)NC3(C)CC3)cc2c1=O.
What is the InChIKey of 3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide?
The InChIKey is LJHYIUZLYURLBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-5-18-17(14(3)32-25-18)12-27-20(29)16-10-15(33(30,31)26-22(4)8-9-22)6-7-19(16)24-21(27)23-11-13(2)28/h6-7,10,13,26,28H,5,8-9,11-12H2,1-4H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide?
3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide has a molecular weight of 475.57 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-2-[[(2S)-2-hydroxypropyl]amino]-N-(1-methylcyclopropyl)-4-oxoquinazoline-6-sulfonamide is sourced from PubChem (CID 177039697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).