3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea

C20H27N5O2S — CID 52507884

IUPAC3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea
SMILESCCN1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C20H27N5O2S/c1-2-24-11-3-4-16(24)13-25(12-14-5-9-17(26)10-6-14)20(27)21-19-23-22-18(28-19)15-7-8-15/h5-6,9-10,15-16,26H,2-4,7-8,11-13H2,1H3,(H,21,23,27)/t16-/m0/s1
InChIKeyBGOJPQNVEUMVGW-INIZCTEOSA-N
MW401.54 g/mol
LogP3.64
Rot. Bonds7

About 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea

3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea (PubChem CID 52507884) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea
PubChem CID52507884
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea
SMILESCCN1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C20H27N5O2S/c1-2-24-11-3-4-16(24)13-25(12-14-5-9-17(26)10-6-14)20(27)21-19-23-22-18(28-19)15-7-8-15/h5-6,9-10,15-16,26H,2-4,7-8,11-13H2,1H3,(H,21,23,27)/t16-/m0/s1
InChIKeyBGOJPQNVEUMVGW-INIZCTEOSA-N
XLogP3.64
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-pyridin-3-ylurea
CID 75368878
3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55696045
3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-methylurea
CID 86768814
N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
CID 58001057
1-[2-(dimethylamino)ethyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea
CID 94802947
2-(4-ethylphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(4-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118444073
3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
CID 45214032
(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboxamide
CID 166314699
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001091
4-[[2-(dimethylamino)ethyl-[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl]amino]-2-methylbenzamide
CID 86777814
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229276
N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-(4-hydroxyphenyl)oxamide
CID 45495161

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea?
The IUPAC name of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea (CID 52507884) is 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea?
The canonical SMILES for 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea is CCN1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea?
The InChIKey is BGOJPQNVEUMVGW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-2-24-11-3-4-16(24)13-25(12-14-5-9-17(26)10-6-14)20(27)21-19-23-22-18(28-19)15-7-8-15/h5-6,9-10,15-16,26H,2-4,7-8,11-13H2,1H3,(H,21,23,27)/t16-/m0/s1.
What are the key properties of 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea?
3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea has a molecular weight of 401.54 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 52507884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).