(2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide

C16H18ClN3O2S — CID 120796692

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)/N=c2\sccn2Cc2ccccc2Cl)O1
InChIInChI=1S/C16H18ClN3O2S/c17-13-4-2-1-3-11(13)10-20-7-8-23-16(20)19-15(21)14-6-5-12(9-18)22-14/h1-4,7-8,12,14H,5-6,9-10,18H2/b19-16-/t12-,14+/m1/s1
InChIKeyDJKFYFIRPWRCQV-AQUAFKPOSA-N
MW351.86 g/mol
LogP2.18
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide (PubChem CID 120796692) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide
PubChem CID120796692
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)/N=c2\sccn2Cc2ccccc2Cl)O1
InChIInChI=1S/C16H18ClN3O2S/c17-13-4-2-1-3-11(13)10-20-7-8-23-16(20)19-15(21)14-6-5-12(9-18)22-14/h1-4,7-8,12,14H,5-6,9-10,18H2/b19-16-/t12-,14+/m1/s1
InChIKeyDJKFYFIRPWRCQV-AQUAFKPOSA-N
XLogP2.18
TPSA69.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 46411211
(1Z)-1-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyclopropylthiourea
CID 42913202
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(oxolan-2-ylmethoxy)propanamide
CID 55718292
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2686917
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(2-chlorophenyl)ethanone
CID 120790270
[5-(aminomethyl)oxolan-2-yl]-(2-chlorophenyl)methanone
CID 116589032
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-5-morpholin-4-ylsulfonylfuran-2-carboxamide
CID 46686705
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2517202
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203125
(2S,5R)-5-(aminomethyl)-N-[(2-chlorophenyl)methyl]-N-cyclopentyloxolane-2-carboxamide
CID 120792350
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414135
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 60599665

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide (CID 120796692) is (2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)/N=c2\sccn2Cc2ccccc2Cl)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide?
The InChIKey is DJKFYFIRPWRCQV-AQUAFKPOSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c17-13-4-2-1-3-11(13)10-20-7-8-23-16(20)19-15(21)14-6-5-12(9-18)22-14/h1-4,7-8,12,14H,5-6,9-10,18H2/b19-16-/t12-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide has a molecular weight of 351.86 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]oxolane-2-carboxamide is sourced from PubChem (CID 120796692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).