1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea

C18H16FN7OS — CID 11696920

IUPAC1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(N)s3)cc2[nH]1
InChIInChI=1S/C18H16FN7OS/c1-2-21-18(27)26-17-24-12-7-9(13-8-23-16(20)28-13)6-10(15(12)25-17)14-11(19)4-3-5-22-14/h3-8H,2H2,1H3,(H2,20,23)(H3,21,24,25,26,27)
InChIKeyDDUZDKNEFLELQQ-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.61
Rot. Bonds4

About 1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea

1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 11696920) has the molecular formula C18H16FN7OS and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID11696920
Molecular FormulaC18H16FN7OS
Molecular Weight397.44 g/mol
Exact Mass397.11
IUPAC Name1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(N)s3)cc2[nH]1
InChIInChI=1S/C18H16FN7OS/c1-2-21-18(27)26-17-24-12-7-9(13-8-23-16(20)28-13)6-10(15(12)25-17)14-11(19)4-3-5-22-14/h3-8H,2H2,1H3,(H2,20,23)(H3,21,24,25,26,27)
InChIKeyDDUZDKNEFLELQQ-UHFFFAOYSA-N
XLogP3.61
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea
CID 147927660
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(1-hydroxycyclopropyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
CID 11510313
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 11655559
1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea
CID 11590487
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 11684783
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 11569096
[4-(3-fluoro-2-pyridinyl)-6-(6-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]urea
CID 11545039
1-ethyl-3-[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
CID 11494578
1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 44601215
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-(methylamino)-3-pyridinyl]-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
CID 160628527
1-[6-[2-[(4-benzylmorpholin-2-yl)methoxy]pyrimidin-5-yl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 11664274
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
CID 54673896

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea (CID 11696920) is 1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(N)s3)cc2[nH]1.
What is the InChIKey of 1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is DDUZDKNEFLELQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7OS/c1-2-21-18(27)26-17-24-12-7-9(13-8-23-16(20)28-13)6-10(15(12)25-17)14-11(19)4-3-5-22-14/h3-8H,2H2,1H3,(H2,20,23)(H3,21,24,25,26,27).
What are the key properties of 1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 397.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 11696920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).