N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide

C48H51N11O4S3 — CID 126662032

IUPACN-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide
SMILESNCCC1CCCN(c2c(NC(=O)c3csc(-c4cc(NC(=O)C5(N6CCOCC6)CCN(c6ccccc6NC(=O)c6csc(-c7cn[nH]c7)n6)CC5)cs4)n3)ccc3ccccc23)C1
InChIInChI=1S/C48H51N11O4S3/c49-16-13-31-6-5-17-58(27-31)42-35-8-2-1-7-32(35)11-12-37(42)54-44(61)39-30-66-46(56-39)41-24-34(28-64-41)52-47(62)48(59-20-22-63-23-21-59)14-18-57(19-15-48)40-10-4-3-9-36(40)53-43(60)38-29-65-45(55-38)33-25-50-51-26-33/h1-4,7-12,24-26,28-31H,5-6,13-23,27,49H2,(H,50,51)(H,52,62)(H,53,60)(H,54,61)
InChIKeyWPTDFQUIRJMVSX-UHFFFAOYSA-N
MW942.21 g/mol
LogP8.25
Rot. Bonds13

About N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide

N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 126662032) has the molecular formula C48H51N11O4S3 and a molecular weight of 942.21 g/mol. Its IUPAC name is N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID126662032
Molecular FormulaC48H51N11O4S3
Molecular Weight942.21 g/mol
Exact Mass941.33
IUPAC NameN-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide
SMILESNCCC1CCCN(c2c(NC(=O)c3csc(-c4cc(NC(=O)C5(N6CCOCC6)CCN(c6ccccc6NC(=O)c6csc(-c7cn[nH]c7)n6)CC5)cs4)n3)ccc3ccccc23)C1
InChIInChI=1S/C48H51N11O4S3/c49-16-13-31-6-5-17-58(27-31)42-35-8-2-1-7-32(35)11-12-37(42)54-44(61)39-30-66-46(56-39)41-24-34(28-64-41)52-47(62)48(59-20-22-63-23-21-59)14-18-57(19-15-48)40-10-4-3-9-36(40)53-43(60)38-29-65-45(55-38)33-25-50-51-26-33/h1-4,7-12,24-26,28-31H,5-6,13-23,27,49H2,(H,50,51)(H,52,62)(H,53,60)(H,54,61)
InChIKeyWPTDFQUIRJMVSX-UHFFFAOYSA-N
XLogP8.25
TPSA186.73 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.21
LogP ≤ 58.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide (CID 126662032) is N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide is NCCC1CCCN(c2c(NC(=O)c3csc(-c4cc(NC(=O)C5(N6CCOCC6)CCN(c6ccccc6NC(=O)c6csc(-c7cn[nH]c7)n6)CC5)cs4)n3)ccc3ccccc23)C1.
What is the InChIKey of N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is WPTDFQUIRJMVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N11O4S3/c49-16-13-31-6-5-17-58(27-31)42-35-8-2-1-7-32(35)11-12-37(42)54-44(61)39-30-66-46(56-39)41-24-34(28-64-41)52-47(62)48(59-20-22-63-23-21-59)14-18-57(19-15-48)40-10-4-3-9-36(40)53-43(60)38-29-65-45(55-38)33-25-50-51-26-33/h1-4,7-12,24-26,28-31H,5-6,13-23,27,49H2,(H,50,51)(H,52,62)(H,53,60)(H,54,61).
What are the key properties of N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide?
N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 942.21 g/mol, XLogP of 8.25, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]-2-[4-[[4-morpholin-4-yl-1-[2-[[2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126662032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).