(3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine

C17H21N5O — CID 124984162

IUPAC(3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine
SMILESCc1cn[nH]c1[C@H]1COCCN1Cc1nc2ccccc2n1C
InChIInChI=1S/C17H21N5O/c1-12-9-18-20-17(12)15-11-23-8-7-22(15)10-16-19-13-5-3-4-6-14(13)21(16)2/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,18,20)/t15-/m1/s1
InChIKeyNIVDCFYIDBAJKP-OAHLLOKOSA-N
MW311.39 g/mol
LogP2.18
Rot. Bonds3

About (3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine

(3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine (PubChem CID 124984162) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine.

Molecular Properties

Compound Name(3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine
PubChem CID124984162
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine
SMILESCc1cn[nH]c1[C@H]1COCCN1Cc1nc2ccccc2n1C
InChIInChI=1S/C17H21N5O/c1-12-9-18-20-17(12)15-11-23-8-7-22(15)10-16-19-13-5-3-4-6-14(13)21(16)2/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,18,20)/t15-/m1/s1
InChIKeyNIVDCFYIDBAJKP-OAHLLOKOSA-N
XLogP2.18
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine?
The IUPAC name of (3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine (CID 124984162) is (3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine.
What is the SMILES notation for (3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine?
The canonical SMILES for (3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine is Cc1cn[nH]c1[C@H]1COCCN1Cc1nc2ccccc2n1C.
What is the InChIKey of (3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine?
The InChIKey is NIVDCFYIDBAJKP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-9-18-20-17(12)15-11-23-8-7-22(15)10-16-19-13-5-3-4-6-14(13)21(16)2/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,18,20)/t15-/m1/s1.
What are the key properties of (3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine?
(3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine has a molecular weight of 311.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)morpholine is sourced from PubChem (CID 124984162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).