1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

C16H17N3O2S — CID 91662108

IUPAC1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)N[C@H](C)c2cc3ccccc3o2)s1
InChIInChI=1S/C16H17N3O2S/c1-10-8-17-15(22-10)9-18-16(20)19-11(2)14-7-12-5-3-4-6-13(12)21-14/h3-8,11H,9H2,1-2H3,(H2,18,19,20)/t11-/m1/s1
InChIKeyLXBPUCBCVJONGY-LLVKDONJSA-N
MW315.40 g/mol
LogP3.76
Rot. Bonds4

About 1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 91662108) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID91662108
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1cnc(CNC(=O)N[C@H](C)c2cc3ccccc3o2)s1
InChIInChI=1S/C16H17N3O2S/c1-10-8-17-15(22-10)9-18-16(20)19-11(2)14-7-12-5-3-4-6-13(12)21-14/h3-8,11H,9H2,1-2H3,(H2,18,19,20)/t11-/m1/s1
InChIKeyLXBPUCBCVJONGY-LLVKDONJSA-N
XLogP3.76
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-methyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 2673057
(3S)-3-[[(Z)-1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 44405647
3-[(dimethylamino)methyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-benzofuran-2-carboxamide
CID 56792759
3-[1-(5-Fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 71866426
1-(1-Benzofuran-2-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea
CID 71982708
1-[2-(1-Benzofuran-2-yl)ethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 72004999
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 97252059
(1S)-1-cyclopropyl-N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 97318453
(1S)-1-(1-benzofuran-2-yl)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]ethanamine
CID 164632084
(3S)-3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 59049349
methyl 5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-1,3-thiazole-2-carboxylate
CID 166532113
5-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methyl-1,3-thiazole-2-carboxamide
CID 166532246

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (CID 91662108) is 1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is Cc1cnc(CNC(=O)N[C@H](C)c2cc3ccccc3o2)s1.
What is the InChIKey of 1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is LXBPUCBCVJONGY-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10-8-17-15(22-10)9-18-16(20)19-11(2)14-7-12-5-3-4-6-13(12)21-14/h3-8,11H,9H2,1-2H3,(H2,18,19,20)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 315.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 91662108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).