N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine

C20H23N3OS4 — CID 143660888

IUPACN-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
SMILESCSOCCC1(C)CN=C(c2cc3cccc(N(C)Sc4cccs4)c3[nH]2)S1
InChIInChI=1S/C20H23N3OS4/c1-20(9-10-24-25-3)13-21-19(27-20)15-12-14-6-4-7-16(18(14)22-15)23(2)28-17-8-5-11-26-17/h4-8,11-12,22H,9-10,13H2,1-3H3
InChIKeyYKFIMMVFJTVVQQ-UHFFFAOYSA-N
MW449.69 g/mol
LogP6.31
Rot. Bonds8

About N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine

N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine (PubChem CID 143660888) has the molecular formula C20H23N3OS4 and a molecular weight of 449.69 g/mol. Its IUPAC name is N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine.

Molecular Properties

Compound NameN-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
PubChem CID143660888
Molecular FormulaC20H23N3OS4
Molecular Weight449.69 g/mol
Exact Mass449.07
IUPAC NameN-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
SMILESCSOCCC1(C)CN=C(c2cc3cccc(N(C)Sc4cccs4)c3[nH]2)S1
InChIInChI=1S/C20H23N3OS4/c1-20(9-10-24-25-3)13-21-19(27-20)15-12-14-6-4-7-16(18(14)22-15)23(2)28-17-8-5-11-26-17/h4-8,11-12,22H,9-10,13H2,1-3H3
InChIKeyYKFIMMVFJTVVQQ-UHFFFAOYSA-N
XLogP6.31
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.69
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methanol
CID 126635131
N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
CID 126635143
N-methyl-N-[2-[5-methyl-5-(morpholin-4-ylmethyl)-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfinamide
CID 143660910
2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
CID 126635053
N-[2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-4H-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59135738
2-(4,5-dihydro-1,3-thiazol-2-yl)-N-methyl-N-propan-2-ylsulfanyl-1H-indol-7-amine
CID 143310722
7-[ethyl(thiophen-2-ylsulfanyl)amino]-1H-indole-2-carbothioamide
CID 126635029
2-[[2-[7-[2-ethoxyethyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
CID 126634824
2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfanylamino]acetonitrile
CID 143660866
2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
CID 126635023
N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 57476293
2-[2-[7-[methyl(pyridin-2-ylsulfanyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
CID 143660915

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
The IUPAC name of N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine (CID 143660888) is N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine.
What is the SMILES notation for N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
The canonical SMILES for N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine is CSOCCC1(C)CN=C(c2cc3cccc(N(C)Sc4cccs4)c3[nH]2)S1.
What is the InChIKey of N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
The InChIKey is YKFIMMVFJTVVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS4/c1-20(9-10-24-25-3)13-21-19(27-20)15-12-14-6-4-7-16(18(14)22-15)23(2)28-17-8-5-11-26-17/h4-8,11-12,22H,9-10,13H2,1-3H3.
What are the key properties of N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine has a molecular weight of 449.69 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-methyl-5-(2-methylsulfanyloxyethyl)-4H-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine is sourced from PubChem (CID 143660888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).