N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

C37H40N10O8S — CID 155787007

IUPACN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2C)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C37H40N10O8S/c1-6-47-25(14-19(2)44-47)34(51)43-37-46(30-26(53-5)16-23(33(39)50)18-28(30)56-37)11-8-7-10-45-29-24(15-22(32(38)49)17-27(29)54-13-9-12-48)41-36(45)42-35(52)31-20(3)40-21(4)55-31/h7-8,14-18,48H,6,9-13H2,1-5H3,(H2,38,49)(H2,39,50)(H,41,42,52)/b8-7+,43-37-
InChIKeyBRDVRWNOFHATSO-JRJVWPRPSA-N
MW784.86 g/mol
LogP3.40
Rot. Bonds15

About N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 155787007) has the molecular formula C37H40N10O8S and a molecular weight of 784.86 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID155787007
Molecular FormulaC37H40N10O8S
Molecular Weight784.86 g/mol
Exact Mass784.28
IUPAC NameN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2C)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C37H40N10O8S/c1-6-47-25(14-19(2)44-47)34(51)43-37-46(30-26(53-5)16-23(33(39)50)18-28(30)56-37)11-8-7-10-45-29-24(15-22(32(38)49)17-27(29)54-13-9-12-48)41-36(45)42-35(52)31-20(3)40-21(4)55-31/h7-8,14-18,48H,6,9-13H2,1-5H3,(H2,38,49)(H2,39,50)(H,41,42,52)/b8-7+,43-37-
InChIKeyBRDVRWNOFHATSO-JRJVWPRPSA-N
XLogP3.40
TPSA250.00 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.86
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 155787007) is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2C)nc2cc(C(N)=O)cc(OCCCO)c21.
What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is BRDVRWNOFHATSO-JRJVWPRPSA-N. The full InChI is InChI=1S/C37H40N10O8S/c1-6-47-25(14-19(2)44-47)34(51)43-37-46(30-26(53-5)16-23(33(39)50)18-28(30)56-37)11-8-7-10-45-29-24(15-22(32(38)49)17-27(29)54-13-9-12-48)41-36(45)42-35(52)31-20(3)40-21(4)55-31/h7-8,14-18,48H,6,9-13H2,1-5H3,(H2,38,49)(H2,39,50)(H,41,42,52)/b8-7+,43-37-.
What are the key properties of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 784.86 g/mol, XLogP of 3.40, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155787007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).