(2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H20FN3O3S — CID 40797052

IUPAC(2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c2ccccc2O1
InChIInChI=1S/C22H20FN3O3S/c23-15-9-7-14(8-10-15)21(19-6-3-11-30-19)25-20(27)13-26-12-18(22(24)28)29-17-5-2-1-4-16(17)26/h1-11,18,21H,12-13H2,(H2,24,28)(H,25,27)/t18-,21-/m0/s1
InChIKeyKMSMQGDXTUHNOG-RXVVDRJESA-N
MW425.49 g/mol
LogP2.85
Rot. Bonds6

About (2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 40797052) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is (2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID40797052
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name(2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c2ccccc2O1
InChIInChI=1S/C22H20FN3O3S/c23-15-9-7-14(8-10-15)21(19-6-3-11-30-19)25-20(27)13-26-12-18(22(24)28)29-17-5-2-1-4-16(17)26/h1-11,18,21H,12-13H2,(H2,24,28)(H,25,27)/t18-,21-/m0/s1
InChIKeyKMSMQGDXTUHNOG-RXVVDRJESA-N
XLogP2.85
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98444232
2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40968443
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 41099176
2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8680042
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46571477
(3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120903
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 11930023
N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30622575
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46566131
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8623450
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41249572
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 40797052) is (2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)[C@@H]1CN(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KMSMQGDXTUHNOG-RXVVDRJESA-N. The full InChI is InChI=1S/C22H20FN3O3S/c23-15-9-7-14(8-10-15)21(19-6-3-11-30-19)25-20(27)13-26-12-18(22(24)28)29-17-5-2-1-4-16(17)26/h1-11,18,21H,12-13H2,(H2,24,28)(H,25,27)/t18-,21-/m0/s1.
What are the key properties of (2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 40797052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).