N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine

C48H47N9S2 — CID 131999569

IUPACN-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCN(CCc1ccc(Nc2nc(-c3cccnc3)cs2)cc1)CCc1cnccc1-c1ccc(CN(C)CCc2ccc(Nc3ncc(-c4cccnc4)s3)cc2)cc1
InChIInChI=1S/C48H47N9S2/c1-56(26-20-35-11-17-43(18-12-35)54-48-55-45(34-58-48)40-5-3-23-49-30-40)28-22-39-29-51-25-19-44(39)38-13-7-37(8-14-38)33-57(2)27-21-36-9-15-42(16-10-36)53-47-52-32-46(59-47)41-6-4-24-50-31-41/h3-19,23-25,29-32,34H,20-22,26-28,33H2,1-2H3,(H,52,53)(H,54,55)
InChIKeyVNYQPRUZUOXUIB-UHFFFAOYSA-N
MW814.10 g/mol
LogP10.66
Rot. Bonds18

About N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine

N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 131999569) has the molecular formula C48H47N9S2 and a molecular weight of 814.10 g/mol. Its IUPAC name is N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID131999569
Molecular FormulaC48H47N9S2
Molecular Weight814.10 g/mol
Exact Mass813.34
IUPAC NameN-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCN(CCc1ccc(Nc2nc(-c3cccnc3)cs2)cc1)CCc1cnccc1-c1ccc(CN(C)CCc2ccc(Nc3ncc(-c4cccnc4)s3)cc2)cc1
InChIInChI=1S/C48H47N9S2/c1-56(26-20-35-11-17-43(18-12-35)54-48-55-45(34-58-48)40-5-3-23-49-30-40)28-22-39-29-51-25-19-44(39)38-13-7-37(8-14-38)33-57(2)27-21-36-9-15-42(16-10-36)53-47-52-32-46(59-47)41-6-4-24-50-31-41/h3-19,23-25,29-32,34H,20-22,26-28,33H2,1-2H3,(H,52,53)(H,54,55)
InChIKeyVNYQPRUZUOXUIB-UHFFFAOYSA-N
XLogP10.66
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.10
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine (CID 131999569) is N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine is CN(CCc1ccc(Nc2nc(-c3cccnc3)cs2)cc1)CCc1cnccc1-c1ccc(CN(C)CCc2ccc(Nc3ncc(-c4cccnc4)s3)cc2)cc1.
What is the InChIKey of N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is VNYQPRUZUOXUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N9S2/c1-56(26-20-35-11-17-43(18-12-35)54-48-55-45(34-58-48)40-5-3-23-49-30-40)28-22-39-29-51-25-19-44(39)38-13-7-37(8-14-38)33-57(2)27-21-36-9-15-42(16-10-36)53-47-52-32-46(59-47)41-6-4-24-50-31-41/h3-19,23-25,29-32,34H,20-22,26-28,33H2,1-2H3,(H,52,53)(H,54,55).
What are the key properties of N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine?
N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 814.10 g/mol, XLogP of 10.66, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[methyl-[[4-[3-[2-[methyl-[2-[4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]amino]ethyl]-4-pyridinyl]phenyl]methyl]amino]ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 131999569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).