(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride

C20H27ClN2O2S — CID 120784713

IUPAC(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(C)c1ccc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)c2cccs2)cc1.Cl
InChIInChI=1S/C20H26N2O2S.ClH/c1-13(2)14-5-7-15(8-6-14)19(18-4-3-11-25-18)22-20(23)17-10-9-16(12-21)24-17;/h3-8,11,13,16-17,19H,9-10,12,21H2,1-2H3,(H,22,23);1H/t16-,17+,19?;/m1./s1
InChIKeySHRAZIOREULMNY-UBSSOGJNSA-N
MW394.97 g/mol
LogP4.01
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120784713) has the molecular formula C20H27ClN2O2S and a molecular weight of 394.97 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120784713
Molecular FormulaC20H27ClN2O2S
Molecular Weight394.97 g/mol
Exact Mass394.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(C)c1ccc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)c2cccs2)cc1.Cl
InChIInChI=1S/C20H26N2O2S.ClH/c1-13(2)14-5-7-15(8-6-14)19(18-4-3-11-25-18)22-20(23)17-10-9-16(12-21)24-17;/h3-8,11,13,16-17,19H,9-10,12,21H2,1-2H3,(H,22,23);1H/t16-,17+,19?;/m1./s1
InChIKeySHRAZIOREULMNY-UBSSOGJNSA-N
XLogP4.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(4-propylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide
CID 120784650
(2S,5R)-5-(aminomethyl)-N-(1-thiophen-2-ylethyl)oxolane-2-carboxamide
CID 120784156
5-(aminomethyl)-N-[(1R)-1-thiophen-2-ylethyl]oxolane-2-carboxamide
CID 81407924
2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid
CID 115284832
(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
CID 120784542
(2S,5R)-5-(aminomethyl)-N-(1-thiophen-2-ylpropan-2-yl)oxolane-2-carboxamide
CID 120787356
(2S,5R)-5-(aminomethyl)-N-[bis(4-fluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120789691
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
3-amino-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]propanamide
CID 119273511
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786767
(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120793755
5-(aminomethyl)-N-[(1S)-1-pyridin-4-ylethyl]oxolane-2-carboxamide
CID 81410076

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride (CID 120784713) is (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride is CC(C)c1ccc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)c2cccs2)cc1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is SHRAZIOREULMNY-UBSSOGJNSA-N. The full InChI is InChI=1S/C20H26N2O2S.ClH/c1-13(2)14-5-7-15(8-6-14)19(18-4-3-11-25-18)22-20(23)17-10-9-16(12-21)24-17;/h3-8,11,13,16-17,19H,9-10,12,21H2,1-2H3,(H,22,23);1H/t16-,17+,19?;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 394.97 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120784713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).