N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide

C20H15F2N3O3S — CID 134348489

IUPACN-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21)c1cncs1
InChIInChI=1S/C20H15F2N3O3S/c21-14-5-4-11(8-15(14)22)24-19(26)13-3-1-2-12-16(6-7-28-18(12)13)25-20(27)17-9-23-10-29-17/h1-5,8-10,16H,6-7H2,(H,24,26)(H,25,27)/t16-/m0/s1
InChIKeyISPMQESMGSOTOH-INIZCTEOSA-N
MW415.42 g/mol
LogP3.93
Rot. Bonds4

About N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide

N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide (PubChem CID 134348489) has the molecular formula C20H15F2N3O3S and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide
PubChem CID134348489
Molecular FormulaC20H15F2N3O3S
Molecular Weight415.42 g/mol
Exact Mass415.08
IUPAC NameN-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21)c1cncs1
InChIInChI=1S/C20H15F2N3O3S/c21-14-5-4-11(8-15(14)22)24-19(26)13-3-1-2-12-16(6-7-28-18(12)13)25-20(27)17-9-23-10-29-17/h1-5,8-10,16H,6-7H2,(H,24,26)(H,25,27)/t16-/m0/s1
InChIKeyISPMQESMGSOTOH-INIZCTEOSA-N
XLogP3.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide (CID 134348489) is N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide is O=C(N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21)c1cncs1.
What is the InChIKey of N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is ISPMQESMGSOTOH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H15F2N3O3S/c21-14-5-4-11(8-15(14)22)24-19(26)13-3-1-2-12-16(6-7-28-18(12)13)25-20(27)17-9-23-10-29-17/h1-5,8-10,16H,6-7H2,(H,24,26)(H,25,27)/t16-/m0/s1.
What are the key properties of N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide?
N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134348489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).