N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide

C27H29N3OS2 — CID 3353864

IUPACN-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
SMILESCC1(C)Cc2c(sc(NC(=O)CCc3ccccc3)c2-c2nc3ccccc3s2)C(C)(C)N1
InChIInChI=1S/C27H29N3OS2/c1-26(2)16-18-22(24-28-19-12-8-9-13-20(19)32-24)25(33-23(18)27(3,4)30-26)29-21(31)15-14-17-10-6-5-7-11-17/h5-13,30H,14-16H2,1-4H3,(H,29,31)
InChIKeyPUSCWWRDTSPLEN-UHFFFAOYSA-N
MW475.68 g/mol
LogP6.76
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide

N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide (PubChem CID 3353864) has the molecular formula C27H29N3OS2 and a molecular weight of 475.68 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
PubChem CID3353864
Molecular FormulaC27H29N3OS2
Molecular Weight475.68 g/mol
Exact Mass475.18
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
SMILESCC1(C)Cc2c(sc(NC(=O)CCc3ccccc3)c2-c2nc3ccccc3s2)C(C)(C)N1
InChIInChI=1S/C27H29N3OS2/c1-26(2)16-18-22(24-28-19-12-8-9-13-20(19)32-24)25(33-23(18)27(3,4)30-26)29-21(31)15-14-17-10-6-5-7-11-17/h5-13,30H,14-16H2,1-4H3,(H,29,31)
InChIKeyPUSCWWRDTSPLEN-UHFFFAOYSA-N
XLogP6.76
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenoxypropanamide
CID 4547145
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]cyclopropanecarboxamide
CID 4156958
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(dimethylamino)benzamide
CID 4607920
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
CID 57387552
(E)-N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 6089260
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 3605288
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 9016249
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 4202203
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4191867
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide
CID 41099900
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]pent-4-ynamide
CID 46925869
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylsulfanylpropanamide
CID 4653790

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide (CID 3353864) is N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide is CC1(C)Cc2c(sc(NC(=O)CCc3ccccc3)c2-c2nc3ccccc3s2)C(C)(C)N1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide?
The InChIKey is PUSCWWRDTSPLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS2/c1-26(2)16-18-22(24-28-19-12-8-9-13-20(19)32-24)25(33-23(18)27(3,4)30-26)29-21(31)15-14-17-10-6-5-7-11-17/h5-13,30H,14-16H2,1-4H3,(H,29,31).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide?
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide has a molecular weight of 475.68 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 3353864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).