2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide

C27H33N5O3S — CID 135350674

IUPAC2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide
SMILESC=CC(=O)NCC(Cc1ccncc1)NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC
InChIInChI=1S/C27H33N5O3S/c1-5-24(33)29-16-20(13-18-9-11-28-12-10-18)30-27(35)22(31-25(34)6-2)15-26-32-21-8-7-19(17(3)4)14-23(21)36-26/h5,7-12,14,17,20,22H,1,6,13,15-16H2,2-4H3,(H,29,33)(H,30,35)(H,31,34)
InChIKeyODRWXYDMPKWNME-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.28
Rot. Bonds12

About 2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide

2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide (PubChem CID 135350674) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide.

Molecular Properties

Compound Name2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide
PubChem CID135350674
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC Name2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide
SMILESC=CC(=O)NCC(Cc1ccncc1)NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC
InChIInChI=1S/C27H33N5O3S/c1-5-24(33)29-16-20(13-18-9-11-28-12-10-18)30-27(35)22(31-25(34)6-2)15-26-32-21-8-7-19(17(3)4)14-23(21)36-26/h5,7-12,14,17,20,22H,1,6,13,15-16H2,2-4H3,(H,29,33)(H,30,35)(H,31,34)
InChIKeyODRWXYDMPKWNME-UHFFFAOYSA-N
XLogP3.28
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide?
The IUPAC name of 2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide (CID 135350674) is 2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide.
What is the SMILES notation for 2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide?
The canonical SMILES for 2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide is C=CC(=O)NCC(Cc1ccncc1)NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC.
What is the InChIKey of 2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide?
The InChIKey is ODRWXYDMPKWNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-5-24(33)29-16-20(13-18-9-11-28-12-10-18)30-27(35)22(31-25(34)6-2)15-26-32-21-8-7-19(17(3)4)14-23(21)36-26/h5,7-12,14,17,20,22H,1,6,13,15-16H2,2-4H3,(H,29,33)(H,30,35)(H,31,34).
What are the key properties of 2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide?
2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide has a molecular weight of 507.66 g/mol, XLogP of 3.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide is sourced from PubChem (CID 135350674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).