1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea

C22H24N4OS — CID 95084873

IUPAC1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea
SMILESCc1[nH]c2ccc(CNC(=O)N(C)[C@H](C)c3nc4ccccc4s3)cc2c1C
InChIInChI=1S/C22H24N4OS/c1-13-14(2)24-18-10-9-16(11-17(13)18)12-23-22(27)26(4)15(3)21-25-19-7-5-6-8-20(19)28-21/h5-11,15,24H,12H2,1-4H3,(H,23,27)/t15-/m1/s1
InChIKeyJXEYFRNEPKYMRP-OAHLLOKOSA-N
MW392.53 g/mol
LogP5.30
Rot. Bonds4

About 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea

1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea (PubChem CID 95084873) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea
PubChem CID95084873
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea
SMILESCc1[nH]c2ccc(CNC(=O)N(C)[C@H](C)c3nc4ccccc4s3)cc2c1C
InChIInChI=1S/C22H24N4OS/c1-13-14(2)24-18-10-9-16(11-17(13)18)12-23-22(27)26(4)15(3)21-25-19-7-5-6-8-20(19)28-21/h5-11,15,24H,12H2,1-4H3,(H,23,27)/t15-/m1/s1
InChIKeyJXEYFRNEPKYMRP-OAHLLOKOSA-N
XLogP5.30
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea?
The IUPAC name of 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea (CID 95084873) is 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea?
The canonical SMILES for 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea is Cc1[nH]c2ccc(CNC(=O)N(C)[C@H](C)c3nc4ccccc4s3)cc2c1C.
What is the InChIKey of 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea?
The InChIKey is JXEYFRNEPKYMRP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-13-14(2)24-18-10-9-16(11-17(13)18)12-23-22(27)26(4)15(3)21-25-19-7-5-6-8-20(19)28-21/h5-11,15,24H,12H2,1-4H3,(H,23,27)/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea?
1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea has a molecular weight of 392.53 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-methylurea is sourced from PubChem (CID 95084873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).