1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea

C16H22N4O2S — CID 156607542

IUPAC1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCOC1CN(C(C)C)CC1NC(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C16H22N4O2S/c1-10(2)20-7-13(14(8-20)22-3)19-16(21)18-11-4-5-12-15(6-11)23-9-17-12/h4-6,9-10,13-14H,7-8H2,1-3H3,(H2,18,19,21)
InChIKeyWTFLXNGBPUOLBE-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.53
Rot. Bonds4

About 1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea

1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea (PubChem CID 156607542) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea
PubChem CID156607542
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCOC1CN(C(C)C)CC1NC(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C16H22N4O2S/c1-10(2)20-7-13(14(8-20)22-3)19-16(21)18-11-4-5-12-15(6-11)23-9-17-12/h4-6,9-10,13-14H,7-8H2,1-3H3,(H2,18,19,21)
InChIKeyWTFLXNGBPUOLBE-UHFFFAOYSA-N
XLogP2.53
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-6-yl)-3-cyclopentylurea
CID 103616431
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
1-(1,3-benzothiazol-6-yl)-3-[(2R,3R)-1-cyclopropyl-2-(2-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]urea
CID 154756842
N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 107806076
2-(azetidin-3-yl)-N-(1,3-benzothiazol-6-yl)propanamide
CID 107805144
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-2,6-dimethylquinoline-4-carboxamide
CID 70765038
3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid
CID 68784217
(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 107805868
(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one
CID 95579019
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea (CID 156607542) is 1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea is COC1CN(C(C)C)CC1NC(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea?
The InChIKey is WTFLXNGBPUOLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-10(2)20-7-13(14(8-20)22-3)19-16(21)18-11-4-5-12-15(6-11)23-9-17-12/h4-6,9-10,13-14H,7-8H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea?
1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea has a molecular weight of 334.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3-(4-methoxy-1-propan-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 156607542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).