N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide

C47H39N11O5S4 — CID 146486682

IUPACN,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1cc2cc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)ccc2s1.CN(C)c1nc2cc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)ccc2s1
InChIInChI=1S/C24H19N5O3S2.C23H20N6O2S2/c1-14(30)28-23-10-16-9-15(3-4-21(16)33-23)18-11-17(12-19-24(18)27-8-7-26-19)29-20-13-25-6-5-22(20)34(2,31)32;1-29(2)23-28-17-10-14(4-5-20(17)32-23)16-11-15(12-18-22(16)26-9-8-25-18)27-19-13-24-7-6-21(19)33(3,30)31/h3-13,29H,1-2H3,(H,28,30);4-13,27H,1-3H3
InChIKeyHXJKYIIKOSAWTQ-UHFFFAOYSA-N
MW966.17 g/mol
LogP9.53
Rot. Bonds10

About N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide

N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide (PubChem CID 146486682) has the molecular formula C47H39N11O5S4 and a molecular weight of 966.17 g/mol. Its IUPAC name is N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide
PubChem CID146486682
Molecular FormulaC47H39N11O5S4
Molecular Weight966.17 g/mol
Exact Mass965.20
IUPAC NameN,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1cc2cc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)ccc2s1.CN(C)c1nc2cc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)ccc2s1
InChIInChI=1S/C24H19N5O3S2.C23H20N6O2S2/c1-14(30)28-23-10-16-9-15(3-4-21(16)33-23)18-11-17(12-19-24(18)27-8-7-26-19)29-20-13-25-6-5-22(20)34(2,31)32;1-29(2)23-28-17-10-14(4-5-20(17)32-23)16-11-15(12-18-22(16)26-9-8-25-18)27-19-13-24-7-6-21(19)33(3,30)31/h3-13,29H,1-2H3,(H,28,30);4-13,27H,1-3H3
InChIKeyHXJKYIIKOSAWTQ-UHFFFAOYSA-N
XLogP9.53
TPSA214.91 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.17
LogP ≤ 59.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide?
The IUPAC name of N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide (CID 146486682) is N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1cc2cc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)ccc2s1.CN(C)c1nc2cc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)ccc2s1.
What is the InChIKey of N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide?
The InChIKey is HXJKYIIKOSAWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S2.C23H20N6O2S2/c1-14(30)28-23-10-16-9-15(3-4-21(16)33-23)18-11-17(12-19-24(18)27-8-7-26-19)29-20-13-25-6-5-22(20)34(2,31)32;1-29(2)23-28-17-10-14(4-5-20(17)32-23)16-11-15(12-18-22(16)26-9-8-25-18)27-19-13-24-7-6-21(19)33(3,30)31/h3-13,29H,1-2H3,(H,28,30);4-13,27H,1-3H3.
What are the key properties of N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide?
N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide has a molecular weight of 966.17 g/mol, XLogP of 9.53, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine;N-[5-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 146486682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).