2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide

C25H33N5O3S2 — CID 164771383

IUPAC2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)(C)C3CCNCC3)nc2C)cc1S(=O)(=O)Nc1ccncc1C
InChIInChI=1S/C25H33N5O3S2/c1-16-15-27-13-10-20(16)30-35(31,32)22-14-18(6-7-21(22)33-5)23-17(2)28-24(34-23)29-25(3,4)19-8-11-26-12-9-19/h6-7,10,13-15,19,26H,8-9,11-12H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyBCINDBKCEZHZBL-UHFFFAOYSA-N
MW515.71 g/mol
LogP4.82
Rot. Bonds8

About 2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide

2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide (PubChem CID 164771383) has the molecular formula C25H33N5O3S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is 2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide
PubChem CID164771383
Molecular FormulaC25H33N5O3S2
Molecular Weight515.71 g/mol
Exact Mass515.20
IUPAC Name2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)(C)C3CCNCC3)nc2C)cc1S(=O)(=O)Nc1ccncc1C
InChIInChI=1S/C25H33N5O3S2/c1-16-15-27-13-10-20(16)30-35(31,32)22-14-18(6-7-21(22)33-5)23-17(2)28-24(34-23)29-25(3,4)19-8-11-26-12-9-19/h6-7,10,13-15,19,26H,8-9,11-12H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyBCINDBKCEZHZBL-UHFFFAOYSA-N
XLogP4.82
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide?
The IUPAC name of 2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide (CID 164771383) is 2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide is COc1ccc(-c2sc(NC(C)(C)C3CCNCC3)nc2C)cc1S(=O)(=O)Nc1ccncc1C.
What is the InChIKey of 2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide?
The InChIKey is BCINDBKCEZHZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S2/c1-16-15-27-13-10-20(16)30-35(31,32)22-14-18(6-7-21(22)33-5)23-17(2)28-24(34-23)29-25(3,4)19-8-11-26-12-9-19/h6-7,10,13-15,19,26H,8-9,11-12H2,1-5H3,(H,27,30)(H,28,29).
What are the key properties of 2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide?
2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide has a molecular weight of 515.71 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-methyl-2-(2-piperidin-4-ylpropan-2-ylamino)-1,3-thiazol-5-yl]-N-(3-methyl-4-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 164771383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).