(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide

C23H29ClN4O4S — CID 142455047

IUPAC(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide
SMILESC=CC(=O)NCC(NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCOCC1
InChIInChI=1S/C23H29ClN4O4S/c1-3-20(29)25-13-18(14-7-9-32-10-8-14)28-23(31)17(26-21(30)4-2)12-22-27-16-6-5-15(24)11-19(16)33-22/h3,5-6,11,14,17-18H,1,4,7-10,12-13H2,2H3,(H,25,29)(H,26,30)(H,28,31)/t17-,18?/m0/s1
InChIKeyNLKOADVANGDABZ-ZENAZSQFSA-N
MW493.03 g/mol
LogP2.60
Rot. Bonds10

About (2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide

(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide (PubChem CID 142455047) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is (2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide
PubChem CID142455047
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC Name(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide
SMILESC=CC(=O)NCC(NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCOCC1
InChIInChI=1S/C23H29ClN4O4S/c1-3-20(29)25-13-18(14-7-9-32-10-8-14)28-23(31)17(26-21(30)4-2)12-22-27-16-6-5-15(24)11-19(16)33-22/h3,5-6,11,14,17-18H,1,4,7-10,12-13H2,2H3,(H,25,29)(H,26,30)(H,28,31)/t17-,18?/m0/s1
InChIKeyNLKOADVANGDABZ-ZENAZSQFSA-N
XLogP2.60
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 52.60
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 (2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide?
The IUPAC name of (2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide (CID 142455047) is (2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide.
What is the SMILES notation for (2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide?
The canonical SMILES for (2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide is C=CC(=O)NCC(NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCOCC1.
What is the InChIKey of (2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide?
The InChIKey is NLKOADVANGDABZ-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H29ClN4O4S/c1-3-20(29)25-13-18(14-7-9-32-10-8-14)28-23(31)17(26-21(30)4-2)12-22-27-16-6-5-15(24)11-19(16)33-22/h3,5-6,11,14,17-18H,1,4,7-10,12-13H2,2H3,(H,25,29)(H,26,30)(H,28,31)/t17-,18?/m0/s1.
What are the key properties of (2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide?
(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide has a molecular weight of 493.03 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide is sourced from PubChem (CID 142455047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).