N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide

C26H36ClN5O4S — CID 152901654

IUPACN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide
SMILESC=C(CN(C)C)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCOCC1
InChIInChI=1S/C26H36ClN5O4S/c1-5-23(33)29-20(13-24-30-19-7-6-18(27)12-22(19)37-24)26(35)31-21(17-8-10-36-11-9-17)14-28-25(34)16(2)15-32(3)4/h6-7,12,17,20-21H,2,5,8-11,13-15H2,1,3-4H3,(H,28,34)(H,29,33)(H,31,35)/t20-,21+/m0/s1
InChIKeyUFLLXUHPDNGUOS-LEWJYISDSA-N
MW550.13 g/mol
LogP2.53
Rot. Bonds12

About N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide

N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide (PubChem CID 152901654) has the molecular formula C26H36ClN5O4S and a molecular weight of 550.13 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide
PubChem CID152901654
Molecular FormulaC26H36ClN5O4S
Molecular Weight550.13 g/mol
Exact Mass549.22
IUPAC NameN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide
SMILESC=C(CN(C)C)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCOCC1
InChIInChI=1S/C26H36ClN5O4S/c1-5-23(33)29-20(13-24-30-19-7-6-18(27)12-22(19)37-24)26(35)31-21(17-8-10-36-11-9-17)14-28-25(34)16(2)15-32(3)4/h6-7,12,17,20-21H,2,5,8-11,13-15H2,1,3-4H3,(H,28,34)(H,29,33)(H,31,35)/t20-,21+/m0/s1
InChIKeyUFLLXUHPDNGUOS-LEWJYISDSA-N
XLogP2.53
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.13
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?
The IUPAC name of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide (CID 152901654) is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?
The canonical SMILES for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide is C=C(CN(C)C)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCOCC1.
What is the InChIKey of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?
The InChIKey is UFLLXUHPDNGUOS-LEWJYISDSA-N. The full InChI is InChI=1S/C26H36ClN5O4S/c1-5-23(33)29-20(13-24-30-19-7-6-18(27)12-22(19)37-24)26(35)31-21(17-8-10-36-11-9-17)14-28-25(34)16(2)15-32(3)4/h6-7,12,17,20-21H,2,5,8-11,13-15H2,1,3-4H3,(H,28,34)(H,29,33)(H,31,35)/t20-,21+/m0/s1.
What are the key properties of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?
N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide has a molecular weight of 550.13 g/mol, XLogP of 2.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-[(dimethylamino)methyl]prop-2-enamide is sourced from PubChem (CID 152901654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).