N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C21H22N2O5S — CID 92626763

IUPACN-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC1(C)C[C@@H](NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c2ccccc2O1
InChIInChI=1S/C21H22N2O5S/c1-21(2)13-16(14-7-3-5-9-17(14)28-21)22-19(24)11-12-23-20(25)15-8-4-6-10-18(15)29(23,26)27/h3-10,16H,11-13H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyZGMRUJHSERBIRM-MRXNPFEDSA-N
MW414.48 g/mol
LogP2.64
Rot. Bonds4

About N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 92626763) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID92626763
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC NameN-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC1(C)C[C@@H](NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c2ccccc2O1
InChIInChI=1S/C21H22N2O5S/c1-21(2)13-16(14-7-3-5-9-17(14)28-21)22-19(24)11-12-23-20(25)15-8-4-6-10-18(15)29(23,26)27/h3-10,16H,11-13H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyZGMRUJHSERBIRM-MRXNPFEDSA-N
XLogP2.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 92626763) is N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CC1(C)C[C@@H](NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c2ccccc2O1.
What is the InChIKey of N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is ZGMRUJHSERBIRM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-21(2)13-16(14-7-3-5-9-17(14)28-21)22-19(24)11-12-23-20(25)15-8-4-6-10-18(15)29(23,26)27/h3-10,16H,11-13H2,1-2H3,(H,22,24)/t16-/m1/s1.
What are the key properties of N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 414.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 92626763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).