N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C22H17N5O4S2 — CID 51354597

IUPACN-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C#N)cc1
InChIInChI=1S/C22H17N5O4S2/c1-13(28)25-22-26-18-8-3-14(10-21(18)32-22)15-9-19(20(11-23)24-12-15)27-33(29,30)17-6-4-16(31-2)5-7-17/h3-10,12,27H,1-2H3,(H,25,26,28)
InChIKeyXKSGMQQGAXYLFE-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.00
Rot. Bonds6

About N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51354597) has the molecular formula C22H17N5O4S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51354597
Molecular FormulaC22H17N5O4S2
Molecular Weight479.54 g/mol
Exact Mass479.07
IUPAC NameN-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C#N)cc1
InChIInChI=1S/C22H17N5O4S2/c1-13(28)25-22-26-18-8-3-14(10-21(18)32-22)15-9-19(20(11-23)24-12-15)27-33(29,30)17-6-4-16(31-2)5-7-17/h3-10,12,27H,1-2H3,(H,25,26,28)
InChIKeyXKSGMQQGAXYLFE-UHFFFAOYSA-N
XLogP4.00
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 51354597) is N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C#N)cc1.
What is the InChIKey of N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is XKSGMQQGAXYLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S2/c1-13(28)25-22-26-18-8-3-14(10-21(18)32-22)15-9-19(20(11-23)24-12-15)27-33(29,30)17-6-4-16(31-2)5-7-17/h3-10,12,27H,1-2H3,(H,25,26,28).
What are the key properties of N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 479.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-cyano-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51354597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).