N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine

C22H23N3S2 — CID 23186435

IUPACN,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine
SMILESCN(C)CCc1c[nH]c2ccc(-c3nc(CSc4ccccc4)cs3)cc12
InChIInChI=1S/C22H23N3S2/c1-25(2)11-10-17-13-23-21-9-8-16(12-20(17)21)22-24-18(15-27-22)14-26-19-6-4-3-5-7-19/h3-9,12-13,15,23H,10-11,14H2,1-2H3
InChIKeyCCJFCOKYTJQMNA-UHFFFAOYSA-N
MW393.58 g/mol
LogP5.69
Rot. Bonds7

About N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine

N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine (PubChem CID 23186435) has the molecular formula C22H23N3S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine
PubChem CID23186435
Molecular FormulaC22H23N3S2
Molecular Weight393.58 g/mol
Exact Mass393.13
IUPAC NameN,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine
SMILESCN(C)CCc1c[nH]c2ccc(-c3nc(CSc4ccccc4)cs3)cc12
InChIInChI=1S/C22H23N3S2/c1-25(2)11-10-17-13-23-21-9-8-16(12-20(17)21)22-24-18(15-27-22)14-26-19-6-4-3-5-7-19/h3-9,12-13,15,23H,10-11,14H2,1-2H3
InChIKeyCCJFCOKYTJQMNA-UHFFFAOYSA-N
XLogP5.69
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine (CID 23186435) is N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine is CN(C)CCc1c[nH]c2ccc(-c3nc(CSc4ccccc4)cs3)cc12.
What is the InChIKey of N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine?
The InChIKey is CCJFCOKYTJQMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S2/c1-25(2)11-10-17-13-23-21-9-8-16(12-20(17)21)22-24-18(15-27-22)14-26-19-6-4-3-5-7-19/h3-9,12-13,15,23H,10-11,14H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine?
N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine has a molecular weight of 393.58 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-[4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-1H-indol-3-yl]ethanamine is sourced from PubChem (CID 23186435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).