3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C18H20ClN5O2 — CID 91959562

IUPAC3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCCCn1c(CNC(=O)c2nn3c(c2Cl)OCCC3)nc2ccccc21
InChIInChI=1S/C18H20ClN5O2/c1-2-8-23-13-7-4-3-6-12(13)21-14(23)11-20-17(25)16-15(19)18-24(22-16)9-5-10-26-18/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,25)
InChIKeyDDJBSJKETFQYAY-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.01
Rot. Bonds5

About 3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 91959562) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID91959562
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCCCn1c(CNC(=O)c2nn3c(c2Cl)OCCC3)nc2ccccc21
InChIInChI=1S/C18H20ClN5O2/c1-2-8-23-13-7-4-3-6-12(13)21-14(23)11-20-17(25)16-15(19)18-24(22-16)9-5-10-26-18/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,25)
InChIKeyDDJBSJKETFQYAY-UHFFFAOYSA-N
XLogP3.01
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-diamino-6-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 87324571
3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959575
3-chloro-N-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959652
2-(4-phenylphenyl)-N-[(1-propylbenzimidazol-2-yl)methyl]acetamide
CID 16971391
2-methoxy-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 17007570
2-(2-chlorophenyl)-N-[2-(1-propylbenzimidazol-2-yl)ethyl]acetamide
CID 16979229
3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide
CID 17008230
N-[(1-butylbenzimidazol-2-yl)methyl]-2-ethylbutanamide
CID 17006351
N-[(1-butylbenzimidazol-2-yl)methyl]-2-methylbenzamide
CID 17006780
2-methyl-N-[(1-pentylbenzimidazol-2-yl)methyl]benzamide
CID 17006783
N-[(1-nonylbenzimidazol-2-yl)methyl]acetamide
CID 17005899
N-[(1-dodecylbenzimidazol-2-yl)methyl]oxolane-2-carboxamide
CID 16973996

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 91959562) is 3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is CCCn1c(CNC(=O)c2nn3c(c2Cl)OCCC3)nc2ccccc21.
What is the InChIKey of 3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is DDJBSJKETFQYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-2-8-23-13-7-4-3-6-12(13)21-14(23)11-20-17(25)16-15(19)18-24(22-16)9-5-10-26-18/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,25).
What are the key properties of 3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 91959562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).