N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide

C31H43N9OS — CID 177337534

IUPACN-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
SMILESCc1cc(C)c(CN2CCC3(CCC(CC(=O)Nc4nnc(N[C@@H]5CCN(c6cccnn6)C5)s4)CC3)CC2)c(C)n1
InChIInChI=1S/C31H43N9OS/c1-21-17-22(2)33-23(3)26(21)20-39-15-11-31(12-16-39)9-6-24(7-10-31)18-28(41)35-30-38-37-29(42-30)34-25-8-14-40(19-25)27-5-4-13-32-36-27/h4-5,13,17,24-25H,6-12,14-16,18-20H2,1-3H3,(H,34,37)(H,35,38,41)/t25-/m1/s1
InChIKeyJABABTSDZOAOQI-RUZDIDTESA-N
MW589.81 g/mol
LogP5.14
Rot. Bonds8

About N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide

N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide (PubChem CID 177337534) has the molecular formula C31H43N9OS and a molecular weight of 589.81 g/mol. Its IUPAC name is N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
PubChem CID177337534
Molecular FormulaC31H43N9OS
Molecular Weight589.81 g/mol
Exact Mass589.33
IUPAC NameN-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
SMILESCc1cc(C)c(CN2CCC3(CCC(CC(=O)Nc4nnc(N[C@@H]5CCN(c6cccnn6)C5)s4)CC3)CC2)c(C)n1
InChIInChI=1S/C31H43N9OS/c1-21-17-22(2)33-23(3)26(21)20-39-15-11-31(12-16-39)9-6-24(7-10-31)18-28(41)35-30-38-37-29(42-30)34-25-8-14-40(19-25)27-5-4-13-32-36-27/h4-5,13,17,24-25H,6-12,14-16,18-20H2,1-3H3,(H,34,37)(H,35,38,41)/t25-/m1/s1
InChIKeyJABABTSDZOAOQI-RUZDIDTESA-N
XLogP5.14
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.81
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
The IUPAC name of N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide (CID 177337534) is N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide.
What is the SMILES notation for N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
The canonical SMILES for N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide is Cc1cc(C)c(CN2CCC3(CCC(CC(=O)Nc4nnc(N[C@@H]5CCN(c6cccnn6)C5)s4)CC3)CC2)c(C)n1.
What is the InChIKey of N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
The InChIKey is JABABTSDZOAOQI-RUZDIDTESA-N. The full InChI is InChI=1S/C31H43N9OS/c1-21-17-22(2)33-23(3)26(21)20-39-15-11-31(12-16-39)9-6-24(7-10-31)18-28(41)35-30-38-37-29(42-30)34-25-8-14-40(19-25)27-5-4-13-32-36-27/h4-5,13,17,24-25H,6-12,14-16,18-20H2,1-3H3,(H,34,37)(H,35,38,41)/t25-/m1/s1.
What are the key properties of N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide has a molecular weight of 589.81 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide is sourced from PubChem (CID 177337534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).