N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide

C22H22ClN5O2S2 — CID 68993350

IUPACN-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide
SMILESCOCc1nc(N(C[C@H](N)Cc2cccc(Cl)c2)C(C)=O)sc1-c1nc2ccncc2s1
InChIInChI=1S/C22H22ClN5O2S2/c1-13(29)28(11-16(24)9-14-4-3-5-15(23)8-14)22-27-18(12-30-2)20(32-22)21-26-17-6-7-25-10-19(17)31-21/h3-8,10,16H,9,11-12,24H2,1-2H3/t16-/m1/s1
InChIKeyWQSTWAQVOOWIDI-MRXNPFEDSA-N
MW488.04 g/mol
LogP4.54
Rot. Bonds8

About N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide

N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 68993350) has the molecular formula C22H22ClN5O2S2 and a molecular weight of 488.04 g/mol. Its IUPAC name is N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID68993350
Molecular FormulaC22H22ClN5O2S2
Molecular Weight488.04 g/mol
Exact Mass487.09
IUPAC NameN-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide
SMILESCOCc1nc(N(C[C@H](N)Cc2cccc(Cl)c2)C(C)=O)sc1-c1nc2ccncc2s1
InChIInChI=1S/C22H22ClN5O2S2/c1-13(29)28(11-16(24)9-14-4-3-5-15(23)8-14)22-27-18(12-30-2)20(32-22)21-26-17-6-7-25-10-19(17)31-21/h3-8,10,16H,9,11-12,24H2,1-2H3/t16-/m1/s1
InChIKeyWQSTWAQVOOWIDI-MRXNPFEDSA-N
XLogP4.54
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.04
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide (CID 68993350) is N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide is COCc1nc(N(C[C@H](N)Cc2cccc(Cl)c2)C(C)=O)sc1-c1nc2ccncc2s1.
What is the InChIKey of N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is WQSTWAQVOOWIDI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22ClN5O2S2/c1-13(29)28(11-16(24)9-14-4-3-5-15(23)8-14)22-27-18(12-30-2)20(32-22)21-26-17-6-7-25-10-19(17)31-21/h3-8,10,16H,9,11-12,24H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide?
N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 488.04 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-amino-3-(3-chlorophenyl)propyl]-N-[4-(methoxymethyl)-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 68993350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).