3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid

C21H23N7O2S — CID 173127198

IUPAC3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid
SMILESO=C(O)NCC=Cc1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIInChI=1S/C21H23N7O2S/c29-21(30)25-4-1-2-15-10-16(13-23-12-15)18-14-26-20(31-18)27-19-11-17(3-5-24-19)28-8-6-22-7-9-28/h1-3,5,10-14,22,25H,4,6-9H2,(H,29,30)(H,24,26,27)
InChIKeyFTHQVVAZZMFIKE-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.03
Rot. Bonds7

About 3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid

3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid (PubChem CID 173127198) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid.

Molecular Properties

Compound Name3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid
PubChem CID173127198
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid
SMILESO=C(O)NCC=Cc1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIInChI=1S/C21H23N7O2S/c29-21(30)25-4-1-2-15-10-16(13-23-12-15)18-14-26-20(31-18)27-19-11-17(3-5-24-19)28-8-6-22-7-9-28/h1-3,5,10-14,22,25H,4,6-9H2,(H,29,30)(H,24,26,27)
InChIKeyFTHQVVAZZMFIKE-UHFFFAOYSA-N
XLogP3.03
TPSA115.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid?
The IUPAC name of 3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid (CID 173127198) is 3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid.
What is the SMILES notation for 3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid?
The canonical SMILES for 3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid is O=C(O)NCC=Cc1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1.
What is the InChIKey of 3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid?
The InChIKey is FTHQVVAZZMFIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c29-21(30)25-4-1-2-15-10-16(13-23-12-15)18-14-26-20(31-18)27-19-11-17(3-5-24-19)28-8-6-22-7-9-28/h1-3,5,10-14,22,25H,4,6-9H2,(H,29,30)(H,24,26,27).
What are the key properties of 3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid?
3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid has a molecular weight of 437.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enylcarbamic acid is sourced from PubChem (CID 173127198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).