N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine

C30H33F4N5O4S — CID 164911506

IUPACN-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine
SMILESC[C@@]1(C2CC2)COc2c1cc([C@@](O)(CNC=O)C(F)(F)F)nc2-c1ccc(F)cc1.Cc1ccc2c(c1)SC(N)N2.NC=O
InChIInChI=1S/C21H20F4N2O3.C8H10N2S.CH3NO/c1-19(13-4-5-13)10-30-18-15(19)8-16(20(29,9-26-11-28)21(23,24)25)27-17(18)12-2-6-14(22)7-3-12;1-5-2-3-6-7(4-5)11-8(9)10-6;2-1-3/h2-3,6-8,11,13,29H,4-5,9-10H2,1H3,(H,26,28);2-4,8,10H,9H2,1H3;1H,(H2,2,3)/t19-,20-;;/m0../s1
InChIKeyRITSCARKKQOCSV-TULUPMBKSA-N
MW635.68 g/mol
LogP4.30
Rot. Bonds6

About N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine

N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine (PubChem CID 164911506) has the molecular formula C30H33F4N5O4S and a molecular weight of 635.68 g/mol. Its IUPAC name is N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine
PubChem CID164911506
Molecular FormulaC30H33F4N5O4S
Molecular Weight635.68 g/mol
Exact Mass635.22
IUPAC NameN-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine
SMILESC[C@@]1(C2CC2)COc2c1cc([C@@](O)(CNC=O)C(F)(F)F)nc2-c1ccc(F)cc1.Cc1ccc2c(c1)SC(N)N2.NC=O
InChIInChI=1S/C21H20F4N2O3.C8H10N2S.CH3NO/c1-19(13-4-5-13)10-30-18-15(19)8-16(20(29,9-26-11-28)21(23,24)25)27-17(18)12-2-6-14(22)7-3-12;1-5-2-3-6-7(4-5)11-8(9)10-6;2-1-3/h2-3,6-8,11,13,29H,4-5,9-10H2,1H3,(H,26,28);2-4,8,10H,9H2,1H3;1H,(H2,2,3)/t19-,20-;;/m0../s1
InChIKeyRITSCARKKQOCSV-TULUPMBKSA-N
XLogP4.30
TPSA152.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.68
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine (CID 164911506) is N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine is C[C@@]1(C2CC2)COc2c1cc([C@@](O)(CNC=O)C(F)(F)F)nc2-c1ccc(F)cc1.Cc1ccc2c(c1)SC(N)N2.NC=O.
What is the InChIKey of N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine?
The InChIKey is RITSCARKKQOCSV-TULUPMBKSA-N. The full InChI is InChI=1S/C21H20F4N2O3.C8H10N2S.CH3NO/c1-19(13-4-5-13)10-30-18-15(19)8-16(20(29,9-26-11-28)21(23,24)25)27-17(18)12-2-6-14(22)7-3-12;1-5-2-3-6-7(4-5)11-8(9)10-6;2-1-3/h2-3,6-8,11,13,29H,4-5,9-10H2,1H3,(H,26,28);2-4,8,10H,9H2,1H3;1H,(H2,2,3)/t19-,20-;;/m0../s1.
What are the key properties of N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine?
N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine has a molecular weight of 635.68 g/mol, XLogP of 4.30, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3S)-3-cyclopropyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]formamide;formamide;6-methyl-2,3-dihydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164911506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).