N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine

C25H23N5OS — CID 10216834

IUPACN-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine
SMILESN[C@H](COc1cncc(-c2cccc(Nc3nccs3)c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H23N5OS/c26-20(10-19-14-29-24-7-2-1-6-23(19)24)16-31-22-12-18(13-27-15-22)17-4-3-5-21(11-17)30-25-28-8-9-32-25/h1-9,11-15,20,29H,10,16,26H2,(H,28,30)/t20-/m0/s1
InChIKeyCOKYCKQSSRUIDM-FQEVSTJZSA-N
MW441.56 g/mol
LogP5.38
Rot. Bonds8

About N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine

N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine (PubChem CID 10216834) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine
PubChem CID10216834
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC NameN-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine
SMILESN[C@H](COc1cncc(-c2cccc(Nc3nccs3)c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C25H23N5OS/c26-20(10-19-14-29-24-7-2-1-6-23(19)24)16-31-22-12-18(13-27-15-22)17-4-3-5-21(11-17)30-25-28-8-9-32-25/h1-9,11-15,20,29H,10,16,26H2,(H,28,30)/t20-/m0/s1
InChIKeyCOKYCKQSSRUIDM-FQEVSTJZSA-N
XLogP5.38
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine (CID 10216834) is N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine is N[C@H](COc1cncc(-c2cccc(Nc3nccs3)c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine?
The InChIKey is COKYCKQSSRUIDM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23N5OS/c26-20(10-19-14-29-24-7-2-1-6-23(19)24)16-31-22-12-18(13-27-15-22)17-4-3-5-21(11-17)30-25-28-8-9-32-25/h1-9,11-15,20,29H,10,16,26H2,(H,28,30)/t20-/m0/s1.
What are the key properties of N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine?
N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine has a molecular weight of 441.56 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 10216834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).