4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide

C23H27FN2O2S — CID 55935959

IUPAC4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C23H27FN2O2S/c1-14(25-22(28)15-5-7-16(8-6-15)23(2,3)4)21(27)26-19-11-12-29-20-10-9-17(24)13-18(19)20/h5-10,13-14,19H,11-12H2,1-4H3,(H,25,28)(H,26,27)/t14-,19?/m0/s1
InChIKeyZPUPRXUDDCQXSH-KTQQKIMGSA-N
MW414.55 g/mol
LogP4.59
Rot. Bonds4

About 4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide (PubChem CID 55935959) has the molecular formula C23H27FN2O2S and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide
PubChem CID55935959
Molecular FormulaC23H27FN2O2S
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C23H27FN2O2S/c1-14(25-22(28)15-5-7-16(8-6-15)23(2,3)4)21(27)26-19-11-12-29-20-10-9-17(24)13-18(19)20/h5-10,13-14,19H,11-12H2,1-4H3,(H,25,28)(H,26,27)/t14-,19?/m0/s1
InChIKeyZPUPRXUDDCQXSH-KTQQKIMGSA-N
XLogP4.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 103928686
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride
CID 119274645
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid
CID 64897046
2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide
CID 79791424
4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 75903187

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide (CID 55935959) is 4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is ZPUPRXUDDCQXSH-KTQQKIMGSA-N. The full InChI is InChI=1S/C23H27FN2O2S/c1-14(25-22(28)15-5-7-16(8-6-15)23(2,3)4)21(27)26-19-11-12-29-20-10-9-17(24)13-18(19)20/h5-10,13-14,19H,11-12H2,1-4H3,(H,25,28)(H,26,27)/t14-,19?/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide?
4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 414.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 55935959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).