N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide

C31H35N5O5S2 — CID 121395552

IUPACN-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide
SMILESC#CCN(CC(=O)NCCCn1c(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)nc2ccccc21)C(=O)CCCC
InChIInChI=1S/C31H35N5O5S2/c1-5-7-13-27(38)34(17-6-2)20-26(37)32-16-10-18-35-24-12-9-8-11-23(24)33-30(35)43-28-15-14-22(41-28)19-25-29(39)36(21(3)4)31(40)42-25/h2,8-9,11-12,14-15,19,21H,5,7,10,13,16-18,20H2,1,3-4H3,(H,32,37)/b25-19-
InChIKeyJJMIVAUFPAKKHS-PLRJNAJWSA-N
MW621.79 g/mol
LogP5.38
Rot. Bonds14

About N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide

N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide (PubChem CID 121395552) has the molecular formula C31H35N5O5S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide.

Molecular Properties

Compound NameN-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide
PubChem CID121395552
Molecular FormulaC31H35N5O5S2
Molecular Weight621.79 g/mol
Exact Mass621.21
IUPAC NameN-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide
SMILESC#CCN(CC(=O)NCCCn1c(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)nc2ccccc21)C(=O)CCCC
InChIInChI=1S/C31H35N5O5S2/c1-5-7-13-27(38)34(17-6-2)20-26(37)32-16-10-18-35-24-12-9-8-11-23(24)33-30(35)43-28-15-14-22(41-28)19-25-29(39)36(21(3)4)31(40)42-25/h2,8-9,11-12,14-15,19,21H,5,7,10,13,16-18,20H2,1,3-4H3,(H,32,37)/b25-19-
InChIKeyJJMIVAUFPAKKHS-PLRJNAJWSA-N
XLogP5.38
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.79
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide?
The IUPAC name of N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide (CID 121395552) is N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide.
What is the SMILES notation for N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide?
The canonical SMILES for N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide is C#CCN(CC(=O)NCCCn1c(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)nc2ccccc21)C(=O)CCCC.
What is the InChIKey of N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide?
The InChIKey is JJMIVAUFPAKKHS-PLRJNAJWSA-N. The full InChI is InChI=1S/C31H35N5O5S2/c1-5-7-13-27(38)34(17-6-2)20-26(37)32-16-10-18-35-24-12-9-8-11-23(24)33-30(35)43-28-15-14-22(41-28)19-25-29(39)36(21(3)4)31(40)42-25/h2,8-9,11-12,14-15,19,21H,5,7,10,13,16-18,20H2,1,3-4H3,(H,32,37)/b25-19-.
What are the key properties of N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide?
N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide has a molecular weight of 621.79 g/mol, XLogP of 5.38, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propylamino]-2-oxoethyl]-N-prop-2-ynylpentanamide is sourced from PubChem (CID 121395552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).