(2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C22H28N8OS — CID 163466449

IUPAC(2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCN[C@H](C(=O)N(C)c1nnc(N[C@@H]2CCN(c3cc(C)cnn3)C2)s1)c1ccc(C)cc1
InChIInChI=1S/C22H28N8OS/c1-14-5-7-16(8-6-14)19(23-3)20(31)29(4)22-28-27-21(32-22)25-17-9-10-30(13-17)18-11-15(2)12-24-26-18/h5-8,11-12,17,19,23H,9-10,13H2,1-4H3,(H,25,27)/t17-,19+/m1/s1
InChIKeyBTAAKXCVEYOMHM-MJGOQNOKSA-N
MW452.59 g/mol
LogP2.56
Rot. Bonds7

About (2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

(2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 163466449) has the molecular formula C22H28N8OS and a molecular weight of 452.59 g/mol. Its IUPAC name is (2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID163466449
Molecular FormulaC22H28N8OS
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC Name(2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCN[C@H](C(=O)N(C)c1nnc(N[C@@H]2CCN(c3cc(C)cnn3)C2)s1)c1ccc(C)cc1
InChIInChI=1S/C22H28N8OS/c1-14-5-7-16(8-6-14)19(23-3)20(31)29(4)22-28-27-21(32-22)25-17-9-10-30(13-17)18-11-15(2)12-24-26-18/h5-8,11-12,17,19,23H,9-10,13H2,1-4H3,(H,25,27)/t17-,19+/m1/s1
InChIKeyBTAAKXCVEYOMHM-MJGOQNOKSA-N
XLogP2.56
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of (2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 163466449) is (2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for (2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for (2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is CN[C@H](C(=O)N(C)c1nnc(N[C@@H]2CCN(c3cc(C)cnn3)C2)s1)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is BTAAKXCVEYOMHM-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H28N8OS/c1-14-5-7-16(8-6-14)19(23-3)20(31)29(4)22-28-27-21(32-22)25-17-9-10-30(13-17)18-11-15(2)12-24-26-18/h5-8,11-12,17,19,23H,9-10,13H2,1-4H3,(H,25,27)/t17-,19+/m1/s1.
What are the key properties of (2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
(2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 452.59 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-(methylamino)-2-(4-methylphenyl)-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 163466449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).