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

C18H19ClN4O3S — CID 171519776

IUPAC(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide
SMILESO=C(NCc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1)N1CC[C@H]1CO
InChIInChI=1S/C18H19ClN4O3S/c19-15-4-11-3-12(6-20-18(25)23-2-1-14(23)7-24)22-16(11)5-17(15)26-8-13-9-27-10-21-13/h3-5,9-10,14,22,24H,1-2,6-8H2,(H,20,25)/t14-/m0/s1
InChIKeyOJNUYIMDWBKWCW-AWEZNQCLSA-N
MW406.90 g/mol
LogP3.13
Rot. Bonds6

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

(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide (PubChem CID 171519776) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide
PubChem CID171519776
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide
SMILESO=C(NCc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1)N1CC[C@H]1CO
InChIInChI=1S/C18H19ClN4O3S/c19-15-4-11-3-12(6-20-18(25)23-2-1-14(23)7-24)22-16(11)5-17(15)26-8-13-9-27-10-21-13/h3-5,9-10,14,22,24H,1-2,6-8H2,(H,20,25)/t14-/m0/s1
InChIKeyOJNUYIMDWBKWCW-AWEZNQCLSA-N
XLogP3.13
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azetidin-1-yl)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]acetamide
CID 171519120
cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide
CID 171518553
N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide
CID 171518053
N-[[5-cyclopropyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]azetidine-1-carboxamide
CID 171518121
[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
CID 171731788
N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-2-(difluoromethyl)azetidine-1-carboxamide
CID 171519376
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
N-[[5-chloro-6-(1,3-oxazol-4-ylmethoxy)-1H-indol-2-yl]methyl]acetamide
CID 171518561
N-[[5-chloro-6-(1,3-thiazol-4-ylmethylamino)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171518941
2-(hydroxymethyl)-N-(1H-indol-2-ylmethyl)piperidine-1-carboxamide
CID 119073104
(2S)-N-[[5-chloro-6-[(3-methyl-1,2-oxazol-5-yl)methoxy]-1H-indol-2-yl]methyl]-1-methylazetidine-2-carboxamide
CID 171518169

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide?
The IUPAC name of (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide (CID 171519776) is (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide?
The canonical SMILES for (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide is O=C(NCc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1)N1CC[C@H]1CO.
What is the InChIKey of (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide?
The InChIKey is OJNUYIMDWBKWCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c19-15-4-11-3-12(6-20-18(25)23-2-1-14(23)7-24)22-16(11)5-17(15)26-8-13-9-27-10-21-13/h3-5,9-10,14,22,24H,1-2,6-8H2,(H,20,25)/t14-/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide?
(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide has a molecular weight of 406.90 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide is sourced from PubChem (CID 171519776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).