N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol

C22H30N4OS3 — CID 143660872

IUPACN,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol
SMILESC1COCCN1.CNc1cc(C)cc2cc(C3=NCC(C)S3)[nH]c12.Sc1cccs1
InChIInChI=1S/C14H17N3S.C4H9NO.C4H4S2/c1-8-4-10-6-12(14-16-7-9(2)18-14)17-13(10)11(5-8)15-3;1-3-6-4-2-5-1;5-4-2-1-3-6-4/h4-6,9,15,17H,7H2,1-3H3;5H,1-4H2;1-3,5H
InChIKeyGSBAEALHCBRJOE-UHFFFAOYSA-N
MW462.71 g/mol
LogP5.04
Rot. Bonds2

About N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol

N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol (PubChem CID 143660872) has the molecular formula C22H30N4OS3 and a molecular weight of 462.71 g/mol. Its IUPAC name is N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol.

Molecular Properties

Compound NameN,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol
PubChem CID143660872
Molecular FormulaC22H30N4OS3
Molecular Weight462.71 g/mol
Exact Mass462.16
IUPAC NameN,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol
SMILESC1COCCN1.CNc1cc(C)cc2cc(C3=NCC(C)S3)[nH]c12.Sc1cccs1
InChIInChI=1S/C14H17N3S.C4H9NO.C4H4S2/c1-8-4-10-6-12(14-16-7-9(2)18-14)17-13(10)11(5-8)15-3;1-3-6-4-2-5-1;5-4-2-1-3-6-4/h4-6,9,15,17H,7H2,1-3H3;5H,1-4H2;1-3,5H
InChIKeyGSBAEALHCBRJOE-UHFFFAOYSA-N
XLogP5.04
TPSA61.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.71
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol?
The IUPAC name of N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol (CID 143660872) is N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol.
What is the SMILES notation for N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol?
The canonical SMILES for N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol is C1COCCN1.CNc1cc(C)cc2cc(C3=NCC(C)S3)[nH]c12.Sc1cccs1.
What is the InChIKey of N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol?
The InChIKey is GSBAEALHCBRJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S.C4H9NO.C4H4S2/c1-8-4-10-6-12(14-16-7-9(2)18-14)17-13(10)11(5-8)15-3;1-3-6-4-2-5-1;5-4-2-1-3-6-4/h4-6,9,15,17H,7H2,1-3H3;5H,1-4H2;1-3,5H.
What are the key properties of N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol?
N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol has a molecular weight of 462.71 g/mol, XLogP of 5.04, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-2-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;morpholine;thiophene-2-thiol is sourced from PubChem (CID 143660872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).