4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide

C20H18N4O3S3 — CID 11496276

IUPAC4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCOCC2)nc1)c1cc(-c2nc3ccccc3s2)cs1
InChIInChI=1S/C20H18N4O3S3/c25-30(26,23-15-5-6-18(21-12-15)24-7-9-27-10-8-24)19-11-14(13-28-19)20-22-16-3-1-2-4-17(16)29-20/h1-6,11-13,23H,7-10H2
InChIKeyOBYYXNTYFPWRLW-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.06
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide

4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide (PubChem CID 11496276) has the molecular formula C20H18N4O3S3 and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide
PubChem CID11496276
Molecular FormulaC20H18N4O3S3
Molecular Weight458.59 g/mol
Exact Mass458.05
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCOCC2)nc1)c1cc(-c2nc3ccccc3s2)cs1
InChIInChI=1S/C20H18N4O3S3/c25-30(26,23-15-5-6-18(21-12-15)24-7-9-27-10-8-24)19-11-14(13-28-19)20-22-16-3-1-2-4-17(16)29-20/h1-6,11-13,23H,7-10H2
InChIKeyOBYYXNTYFPWRLW-UHFFFAOYSA-N
XLogP4.06
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide (CID 11496276) is 4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide is O=S(=O)(Nc1ccc(N2CCOCC2)nc1)c1cc(-c2nc3ccccc3s2)cs1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide?
The InChIKey is OBYYXNTYFPWRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S3/c25-30(26,23-15-5-6-18(21-12-15)24-7-9-27-10-8-24)19-11-14(13-28-19)20-22-16-3-1-2-4-17(16)29-20/h1-6,11-13,23H,7-10H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide?
4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide has a molecular weight of 458.59 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide is sourced from PubChem (CID 11496276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).