(2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide

C21H27N3O2S — CID 120798356

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCC(c2ccccc2)N2CCc3sccc3C2)O1
InChIInChI=1S/C21H27N3O2S/c22-12-17-6-7-19(26-17)21(25)23-13-18(15-4-2-1-3-5-15)24-10-8-20-16(14-24)9-11-27-20/h1-5,9,11,17-19H,6-8,10,12-14,22H2,(H,23,25)/t17-,18?,19+/m1/s1
InChIKeyZOYSFIOKVHAEDX-KGNCLDLBSA-N
MW385.53 g/mol
LogP2.47
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide (PubChem CID 120798356) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide
PubChem CID120798356
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCC(c2ccccc2)N2CCc3sccc3C2)O1
InChIInChI=1S/C21H27N3O2S/c22-12-17-6-7-19(26-17)21(25)23-13-18(15-4-2-1-3-5-15)24-10-8-20-16(14-24)9-11-27-20/h1-5,9,11,17-19H,6-8,10,12-14,22H2,(H,23,25)/t17-,18?,19+/m1/s1
InChIKeyZOYSFIOKVHAEDX-KGNCLDLBSA-N
XLogP2.47
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)oxolane-2-carboxamide
CID 120797014
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]acetamide
CID 119853305
(2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798949
3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119853286
1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide
CID 112826999
3-N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]benzene-1,3-dicarboxamide
CID 51950048
1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea
CID 86900693
(2S,5R)-5-(aminomethyl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798775
(2S,5R)-5-(aminomethyl)-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120791303
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2,3-dimethylguanidine
CID 47092705
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125925
(2S,5R)-5-(aminomethyl)-N-[2-(4-phenylpiperazin-1-yl)propyl]oxolane-2-carboxamide
CID 120801620

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide (CID 120798356) is (2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NCC(c2ccccc2)N2CCc3sccc3C2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide?
The InChIKey is ZOYSFIOKVHAEDX-KGNCLDLBSA-N. The full InChI is InChI=1S/C21H27N3O2S/c22-12-17-6-7-19(26-17)21(25)23-13-18(15-4-2-1-3-5-15)24-10-8-20-16(14-24)9-11-27-20/h1-5,9,11,17-19H,6-8,10,12-14,22H2,(H,23,25)/t17-,18?,19+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120798356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).