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

C36H37N9O9S — CID 155787022

IUPACN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide
SMILESCCc1ncoc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2ocnc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C36H37N9O9S/c1-4-21-29(53-17-39-21)33(49)42-35-41-23-13-19(31(37)47)15-25(52-12-8-11-46)27(23)44(35)9-6-7-10-45-28-24(51-3)14-20(32(38)48)16-26(28)55-36(45)43-34(50)30-22(5-2)40-18-54-30/h6-7,13-18,46H,4-5,8-12H2,1-3H3,(H2,37,47)(H2,38,48)(H,41,42,49)/b7-6+,43-36-
InChIKeyACARMKDCHYCTQG-BGPKLBSVSA-N
MW771.81 g/mol
LogP3.37
Rot. Bonds16

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

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide (PubChem CID 155787022) has the molecular formula C36H37N9O9S and a molecular weight of 771.81 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide
PubChem CID155787022
Molecular FormulaC36H37N9O9S
Molecular Weight771.81 g/mol
Exact Mass771.24
IUPAC NameN-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide
SMILESCCc1ncoc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2ocnc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C36H37N9O9S/c1-4-21-29(53-17-39-21)33(49)42-35-41-23-13-19(31(37)47)15-25(52-12-8-11-46)27(23)44(35)9-6-7-10-45-28-24(51-3)14-20(32(38)48)16-26(28)55-36(45)43-34(50)30-22(5-2)40-18-54-30/h6-7,13-18,46H,4-5,8-12H2,1-3H3,(H2,37,47)(H2,38,48)(H,41,42,49)/b7-6+,43-36-
InChIKeyACARMKDCHYCTQG-BGPKLBSVSA-N
XLogP3.37
TPSA258.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.81
LogP ≤ 53.37
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'}

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

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Related Compounds

CID 153624047
CID 153624047
CID 155787013
CID 155787013
CID 155041273
CID 155041273
CID 155786898
CID 155786898
CID 155786937
CID 155786937
CID 155786938
CID 155786938
CID 155786952
CID 155786952
CID 155786959
CID 155786959
CID 155786965
CID 155786965
CID 155786967
CID 155786967
CID 155786980
CID 155786980
CID 155786984
CID 155786984

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide (CID 155787022) is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide is CCc1ncoc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2ocnc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.
What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide?
The InChIKey is ACARMKDCHYCTQG-BGPKLBSVSA-N. The full InChI is InChI=1S/C36H37N9O9S/c1-4-21-29(53-17-39-21)33(49)42-35-41-23-13-19(31(37)47)15-25(52-12-8-11-46)27(23)44(35)9-6-7-10-45-28-24(51-3)14-20(32(38)48)16-26(28)55-36(45)43-34(50)30-22(5-2)40-18-54-30/h6-7,13-18,46H,4-5,8-12H2,1-3H3,(H2,37,47)(H2,38,48)(H,41,42,49)/b7-6+,43-36-.
What are the key properties of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide?
N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide has a molecular weight of 771.81 g/mol, XLogP of 3.37, 16 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-(4-ethyl-1,3-oxazole-5-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155787022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).