N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C42H42N8O5S2 — CID 177171026

IUPACN-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCN(CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCc4nncs4)C3)ccc2o1)C(=O)c1cc2ccc(C3=CCCN(C(=O)CCc4nccs4)C3)cc2[nH]1
InChIInChI=1S/C42H42N8O5S2/c1-47(41(53)34-21-29-8-7-28(20-33(29)45-34)31-6-4-17-50(24-31)39(51)13-11-37-43-15-18-56-37)26-48(2)42(54)36-22-32-19-27(9-10-35(32)55-36)30-5-3-16-49(23-30)40(52)14-12-38-46-44-25-57-38/h5-10,15,18-22,25,45H,3-4,11-14,16-17,23-24,26H2,1-2H3
InChIKeyDOFXTLMBPUWTMZ-UHFFFAOYSA-N
MW802.98 g/mol
LogP6.52
Rot. Bonds12

About N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 177171026) has the molecular formula C42H42N8O5S2 and a molecular weight of 802.98 g/mol. Its IUPAC name is N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
PubChem CID177171026
Molecular FormulaC42H42N8O5S2
Molecular Weight802.98 g/mol
Exact Mass802.27
IUPAC NameN-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCN(CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCc4nncs4)C3)ccc2o1)C(=O)c1cc2ccc(C3=CCCN(C(=O)CCc4nccs4)C3)cc2[nH]1
InChIInChI=1S/C42H42N8O5S2/c1-47(41(53)34-21-29-8-7-28(20-33(29)45-34)31-6-4-17-50(24-31)39(51)13-11-37-43-15-18-56-37)26-48(2)42(54)36-22-32-19-27(9-10-35(32)55-36)30-5-3-16-49(23-30)40(52)14-12-38-46-44-25-57-38/h5-10,15,18-22,25,45H,3-4,11-14,16-17,23-24,26H2,1-2H3
InChIKeyDOFXTLMBPUWTMZ-UHFFFAOYSA-N
XLogP6.52
TPSA148.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.98
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 177171026) is N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is CN(CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCc4nncs4)C3)ccc2o1)C(=O)c1cc2ccc(C3=CCCN(C(=O)CCc4nccs4)C3)cc2[nH]1.
What is the InChIKey of N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The InChIKey is DOFXTLMBPUWTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N8O5S2/c1-47(41(53)34-21-29-8-7-28(20-33(29)45-34)31-6-4-17-50(24-31)39(51)13-11-37-43-15-18-56-37)26-48(2)42(54)36-22-32-19-27(9-10-35(32)55-36)30-5-3-16-49(23-30)40(52)14-12-38-46-44-25-57-38/h5-10,15,18-22,25,45H,3-4,11-14,16-17,23-24,26H2,1-2H3.
What are the key properties of N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 802.98 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[methyl-[5-[1-[3-(1,3,4-thiadiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]amino]methyl]-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 177171026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).