1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea

C16H21N5O2S2 — CID 122565253

IUPAC1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CN(CCCO)C(=O)NC(C)c2cn3ncsc3n2)s1
InChIInChI=1S/C16H21N5O2S2/c1-11-4-5-13(25-11)8-20(6-3-7-22)15(23)18-12(2)14-9-21-16(19-14)24-10-17-21/h4-5,9-10,12,22H,3,6-8H2,1-2H3,(H,18,23)
InChIKeyPNKMMARLGQBZHR-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.82
Rot. Bonds7

About 1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea

1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 122565253) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID122565253
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Name1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CN(CCCO)C(=O)NC(C)c2cn3ncsc3n2)s1
InChIInChI=1S/C16H21N5O2S2/c1-11-4-5-13(25-11)8-20(6-3-7-22)15(23)18-12(2)14-9-21-16(19-14)24-10-17-21/h4-5,9-10,12,22H,3,6-8H2,1-2H3,(H,18,23)
InChIKeyPNKMMARLGQBZHR-UHFFFAOYSA-N
XLogP2.82
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[2-(3-methylphenoxy)ethyl]urea
CID 122558681
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(1R)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]-1-methylurea
CID 125446904
N-(3-hydroxypropyl)-3-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]propanamide
CID 46995462
1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)urea
CID 74230786
N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-methylindole-3-carboxamide
CID 91765837
1-benzyl-1-(2-hydroxyethyl)-3-[1-(5-methylthiophen-2-yl)propan-2-yl]urea
CID 111439042
3-imidazo[1,2-a]pyridin-2-yl-N-[(1S)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]propanamide
CID 95123356
N-(3-hydroxypropyl)-2-methoxy-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 46999685
N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 74240783
1-(2-methoxyethyl)-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1-[(5-methylthiophen-2-yl)methyl]urea
CID 125438850
1-(2-methoxyethyl)-3-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1-[(5-methylthiophen-2-yl)methyl]urea
CID 122560644
5-chloro-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 50981517

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea (CID 122565253) is 1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea is Cc1ccc(CN(CCCO)C(=O)NC(C)c2cn3ncsc3n2)s1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is PNKMMARLGQBZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S2/c1-11-4-5-13(25-11)8-20(6-3-7-22)15(23)18-12(2)14-9-21-16(19-14)24-10-17-21/h4-5,9-10,12,22H,3,6-8H2,1-2H3,(H,18,23).
What are the key properties of 1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea?
1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 379.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 122565253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).