ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate

C26H31Cl2N7O4S — CID 59402602

IUPACethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](C)C2)nc1-c1cnc(N2CCOCC2)cn1
InChIInChI=1S/C26H31Cl2N7O4S/c1-4-39-25(37)23-21(17-11-30-18(12-29-17)34-7-9-38-10-8-34)33-26(40-23)35-6-5-16(14(2)13-35)32-24(36)22-20(28)19(27)15(3)31-22/h11-12,14,16,31H,4-10,13H2,1-3H3,(H,32,36)/t14-,16+/m0/s1
InChIKeyUIYVRMKVNWMZKL-GOEBONIOSA-N
MW608.55 g/mol
LogP4.20
Rot. Bonds7

About ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate

ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 59402602) has the molecular formula C26H31Cl2N7O4S and a molecular weight of 608.55 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID59402602
Molecular FormulaC26H31Cl2N7O4S
Molecular Weight608.55 g/mol
Exact Mass607.15
IUPAC Nameethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](C)C2)nc1-c1cnc(N2CCOCC2)cn1
InChIInChI=1S/C26H31Cl2N7O4S/c1-4-39-25(37)23-21(17-11-30-18(12-29-17)34-7-9-38-10-8-34)33-26(40-23)35-6-5-16(14(2)13-35)32-24(36)22-20(28)19(27)15(3)31-22/h11-12,14,16,31H,4-10,13H2,1-3H3,(H,32,36)/t14-,16+/m0/s1
InChIKeyUIYVRMKVNWMZKL-GOEBONIOSA-N
XLogP4.20
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate (CID 59402602) is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](C)C2)nc1-c1cnc(N2CCOCC2)cn1.
What is the InChIKey of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is UIYVRMKVNWMZKL-GOEBONIOSA-N. The full InChI is InChI=1S/C26H31Cl2N7O4S/c1-4-39-25(37)23-21(17-11-30-18(12-29-17)34-7-9-38-10-8-34)33-26(40-23)35-6-5-16(14(2)13-35)32-24(36)22-20(28)19(27)15(3)31-22/h11-12,14,16,31H,4-10,13H2,1-3H3,(H,32,36)/t14-,16+/m0/s1.
What are the key properties of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 608.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(5-morpholin-4-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59402602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).