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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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).