cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide

C17H15ClFN3O2S — CID 171518553

IUPACcis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C(NCc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C17H15ClFN3O2S/c18-13-2-9-1-10(5-20-17(23)12-3-14(12)19)22-15(9)4-16(13)24-6-11-7-25-8-21-11/h1-2,4,7-8,12,14,22H,3,5-6H2,(H,20,23)/t12-,14+/m1/s1
InChIKeyZKXSRDUNBAAHKW-OCCSQVGLSA-N
MW379.84 g/mol
LogP3.83
Rot. Bonds6

About cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 171518553) has the molecular formula C17H15ClFN3O2S and a molecular weight of 379.84 g/mol. Its IUPAC name is cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID171518553
Molecular FormulaC17H15ClFN3O2S
Molecular Weight379.84 g/mol
Exact Mass379.06
IUPAC Namecis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C(NCc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C17H15ClFN3O2S/c18-13-2-9-1-10(5-20-17(23)12-3-14(12)19)22-15(9)4-16(13)24-6-11-7-25-8-21-11/h1-2,4,7-8,12,14,22H,3,5-6H2,(H,20,23)/t12-,14+/m1/s1
InChIKeyZKXSRDUNBAAHKW-OCCSQVGLSA-N
XLogP3.83
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide
CID 171518053
2-(azetidin-1-yl)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]acetamide
CID 171519120
(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide
CID 171519776
[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
CID 171731788
N-[[5-fluoro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 171518676
N-[[5-chloro-6-(1,2-oxazol-3-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropanecarboxamide
CID 171518930
(2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-2-hydroxycyclobutane-1-carboxamide
CID 171731902
N-[[5-chloro-6-(1,2-oxazol-3-ylmethoxy)-1H-indol-2-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide
CID 171518874
N-[[5-cyclopropyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]azetidine-1-carboxamide
CID 171518121
N-[[5-chloro-6-[(5-chloro-1,3-thiazol-4-yl)methoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171519375
N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171518941
trans-(1R,2R)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-2-hydroxycyclopentane-1-carboxamide
CID 171519496

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide (CID 171518553) is cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide is O=C(NCc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1)[C@@H]1C[C@@H]1F.
What is the InChIKey of cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is ZKXSRDUNBAAHKW-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S/c18-13-2-9-1-10(5-20-17(23)12-3-14(12)19)22-15(9)4-16(13)24-6-11-7-25-8-21-11/h1-2,4,7-8,12,14,22H,3,5-6H2,(H,20,23)/t12-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 379.84 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 171518553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).