(3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine

C22H24N6OS — CID 90256712

IUPAC(3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine
SMILESCC(C)Oc1cccc(-c2c[nH]c3ccc(-c4nnc(N5CC[C@H](N)C5)s4)cc23)n1
InChIInChI=1S/C22H24N6OS/c1-13(2)29-20-5-3-4-19(25-20)17-11-24-18-7-6-14(10-16(17)18)21-26-27-22(30-21)28-9-8-15(23)12-28/h3-7,10-11,13,15,24H,8-9,12,23H2,1-2H3/t15-/m0/s1
InChIKeyNLOZLPYLNHZXJD-HNNXBMFYSA-N
MW420.54 g/mol
LogP4.07
Rot. Bonds5

About (3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine

(3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine (PubChem CID 90256712) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is (3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine
PubChem CID90256712
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name(3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine
SMILESCC(C)Oc1cccc(-c2c[nH]c3ccc(-c4nnc(N5CC[C@H](N)C5)s4)cc23)n1
InChIInChI=1S/C22H24N6OS/c1-13(2)29-20-5-3-4-19(25-20)17-11-24-18-7-6-14(10-16(17)18)21-26-27-22(30-21)28-9-8-15(23)12-28/h3-7,10-11,13,15,24H,8-9,12,23H2,1-2H3/t15-/m0/s1
InChIKeyNLOZLPYLNHZXJD-HNNXBMFYSA-N
XLogP4.07
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine (CID 90256712) is (3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine is CC(C)Oc1cccc(-c2c[nH]c3ccc(-c4nnc(N5CC[C@H](N)C5)s4)cc23)n1.
What is the InChIKey of (3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine?
The InChIKey is NLOZLPYLNHZXJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-13(2)29-20-5-3-4-19(25-20)17-11-24-18-7-6-14(10-16(17)18)21-26-27-22(30-21)28-9-8-15(23)12-28/h3-7,10-11,13,15,24H,8-9,12,23H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine?
(3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine has a molecular weight of 420.54 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[3-(6-propan-2-yloxy-2-pyridinyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 90256712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).