N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide

C22H25N3O3S — CID 69308389

IUPACN-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C[C@@H]2CCCN2c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-24(21(26)15-10-11-18(27-2)19(13-15)28-3)14-16-7-6-12-25(16)22-23-17-8-4-5-9-20(17)29-22/h4-5,8-11,13,16H,6-7,12,14H2,1-3H3/t16-/m0/s1
InChIKeyFUUYPTGDBVNXLJ-INIZCTEOSA-N
MW411.53 g/mol
LogP4.05
Rot. Bonds6

About N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide

N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide (PubChem CID 69308389) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide
PubChem CID69308389
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C[C@@H]2CCCN2c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-24(21(26)15-10-11-18(27-2)19(13-15)28-3)14-16-7-6-12-25(16)22-23-17-8-4-5-9-20(17)29-22/h4-5,8-11,13,16H,6-7,12,14H2,1-3H3/t16-/m0/s1
InChIKeyFUUYPTGDBVNXLJ-INIZCTEOSA-N
XLogP4.05
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide?
The IUPAC name of N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide (CID 69308389) is N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)C[C@@H]2CCCN2c2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide?
The InChIKey is FUUYPTGDBVNXLJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-24(21(26)15-10-11-18(27-2)19(13-15)28-3)14-16-7-6-12-25(16)22-23-17-8-4-5-9-20(17)29-22/h4-5,8-11,13,16H,6-7,12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide?
N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide has a molecular weight of 411.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 69308389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).