(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide

C26H24N4O3S — CID 41208500

IUPAC(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide
SMILESC[C@@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C26H24N4O3S/c1-15(27-19-11-12-22-21(14-19)30-26(32)16(2)33-22)25(31)28-18-9-7-17(8-10-18)13-24-29-20-5-3-4-6-23(20)34-24/h3-12,14-16,27H,13H2,1-2H3,(H,28,31)(H,30,32)/t15-,16-/m1/s1
InChIKeyARIKWODZJPUOHV-HZPDHXFCSA-N
MW472.57 g/mol
LogP5.05
Rot. Bonds6

About (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide

(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide (PubChem CID 41208500) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide
PubChem CID41208500
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide
SMILESC[C@@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C26H24N4O3S/c1-15(27-19-11-12-22-21(14-19)30-26(32)16(2)33-22)25(31)28-18-9-7-17(8-10-18)13-24-29-20-5-3-4-6-23(20)34-24/h3-12,14-16,27H,13H2,1-2H3,(H,28,31)(H,30,32)/t15-,16-/m1/s1
InChIKeyARIKWODZJPUOHV-HZPDHXFCSA-N
XLogP5.05
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9147578
3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide
CID 45353734
4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide
CID 25356773
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814627
2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 42911654
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8706909
N-(5-chloro-2-methylphenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanamide
CID 46667088
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
CID 8773970
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
CID 8773968
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 112794952

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide?
The IUPAC name of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide (CID 41208500) is (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide.
What is the SMILES notation for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide?
The canonical SMILES for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide is C[C@@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide?
The InChIKey is ARIKWODZJPUOHV-HZPDHXFCSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-15(27-19-11-12-22-21(14-19)30-26(32)16(2)33-22)25(31)28-18-9-7-17(8-10-18)13-24-29-20-5-3-4-6-23(20)34-24/h3-12,14-16,27H,13H2,1-2H3,(H,28,31)(H,30,32)/t15-,16-/m1/s1.
What are the key properties of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide?
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide has a molecular weight of 472.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide is sourced from PubChem (CID 41208500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).