3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide

C27H28N4O4S2 — CID 90655320

IUPAC3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CNC(C)C)cs2)c1
InChIInChI=1S/C27H28N4O4S2/c1-17(2)29-15-21-16-36-27(30-21)31-26(32)20-12-19(25-18(3)6-5-11-28-25)13-23(14-20)35-22-7-9-24(10-8-22)37(4,33)34/h5-14,16-17,29H,15H2,1-4H3,(H,30,31,32)
InChIKeyQSZQGDHXEWWXQQ-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.46
Rot. Bonds9

About 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide

3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 90655320) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID90655320
Molecular FormulaC27H28N4O4S2
Molecular Weight536.68 g/mol
Exact Mass536.16
IUPAC Name3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CNC(C)C)cs2)c1
InChIInChI=1S/C27H28N4O4S2/c1-17(2)29-15-21-16-36-27(30-21)31-26(32)20-12-19(25-18(3)6-5-11-28-25)13-23(14-20)35-22-7-9-24(10-8-22)37(4,33)34/h5-14,16-17,29H,15H2,1-4H3,(H,30,31,32)
InChIKeyQSZQGDHXEWWXQQ-UHFFFAOYSA-N
XLogP5.46
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide (CID 90655320) is 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide is Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CNC(C)C)cs2)c1.
What is the InChIKey of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is QSZQGDHXEWWXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-17(2)29-15-21-16-36-27(30-21)31-26(32)20-12-19(25-18(3)6-5-11-28-25)13-23(14-20)35-22-7-9-24(10-8-22)37(4,33)34/h5-14,16-17,29H,15H2,1-4H3,(H,30,31,32).
What are the key properties of 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide?
3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 536.68 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 90655320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).