N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide

C28H33N5O2S — CID 89172309

IUPACN-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1cc(Oc2ccc3sc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIInChI=1S/C28H33N5O2S/c1-28(2,3)19-8-6-9-20(16-19)30-27-31-23-17-21(11-12-24(23)36-27)35-22-13-14-29-25(18-22)32-26(34)10-7-15-33(4)5/h6,8-9,11-14,16-18H,7,10,15H2,1-5H3,(H,30,31)(H,29,32,34)
InChIKeyLBNVSZYBFKOJFW-UHFFFAOYSA-N
MW503.67 g/mol
LogP6.80
Rot. Bonds9

About N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide

N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide (PubChem CID 89172309) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide
PubChem CID89172309
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC NameN-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1cc(Oc2ccc3sc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIInChI=1S/C28H33N5O2S/c1-28(2,3)19-8-6-9-20(16-19)30-27-31-23-17-21(11-12-24(23)36-27)35-22-13-14-29-25(18-22)32-26(34)10-7-15-33(4)5/h6,8-9,11-14,16-18H,7,10,15H2,1-5H3,(H,30,31)(H,29,32,34)
InChIKeyLBNVSZYBFKOJFW-UHFFFAOYSA-N
XLogP6.80
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide (CID 89172309) is N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide is CN(C)CCCC(=O)Nc1cc(Oc2ccc3sc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1.
What is the InChIKey of N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide?
The InChIKey is LBNVSZYBFKOJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-28(2,3)19-8-6-9-20(16-19)30-27-31-23-17-21(11-12-24(23)36-27)35-22-13-14-29-25(18-22)32-26(34)10-7-15-33(4)5/h6,8-9,11-14,16-18H,7,10,15H2,1-5H3,(H,30,31)(H,29,32,34).
What are the key properties of N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide?
N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide has a molecular weight of 503.67 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3-tert-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 89172309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).