5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

C18H21N3O3S2 — CID 134367447

IUPAC5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCc1nc(N)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C18H21N3O3S2/c1-9-16(25-18(19)20-9)12-6-13-8-21(10(2)11-4-5-11)17(22)15(13)14(7-12)26(3,23)24/h6-7,10-11H,4-5,8H2,1-3H3,(H2,19,20)/t10-/m0/s1
InChIKeyKGCVZPWGIKNFID-JTQLQIEISA-N
MW391.52 g/mol
LogP2.86
Rot. Bonds4

About 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 134367447) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID134367447
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCc1nc(N)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C18H21N3O3S2/c1-9-16(25-18(19)20-9)12-6-13-8-21(10(2)11-4-5-11)17(22)15(13)14(7-12)26(3,23)24/h6-7,10-11H,4-5,8H2,1-3H3,(H2,19,20)/t10-/m0/s1
InChIKeyKGCVZPWGIKNFID-JTQLQIEISA-N
XLogP2.86
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (CID 134367447) is 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is Cc1nc(N)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is KGCVZPWGIKNFID-JTQLQIEISA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-9-16(25-18(19)20-9)12-6-13-8-21(10(2)11-4-5-11)17(22)15(13)14(7-12)26(3,23)24/h6-7,10-11H,4-5,8H2,1-3H3,(H2,19,20)/t10-/m0/s1.
What are the key properties of 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 391.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 134367447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).