N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C24H28F2N6O4S2 — CID 163271044

IUPACN-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@@H](CCN(C)C)c3c(F)ccc(NS(=O)(=O)C4CC4)c3F)s2)n1
InChIInChI=1S/C24H28F2N6O4S2/c1-4-36-20-13-27-11-18(29-20)19-12-28-24(37-19)23(33)30-16(9-10-32(2)3)21-15(25)7-8-17(22(21)26)31-38(34,35)14-5-6-14/h7-8,11-14,16,31H,4-6,9-10H2,1-3H3,(H,30,33)/t16-/m0/s1
InChIKeyYIURWKLWRNLHKA-INIZCTEOSA-N
MW566.66 g/mol
LogP3.60
Rot. Bonds12

About N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 163271044) has the molecular formula C24H28F2N6O4S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID163271044
Molecular FormulaC24H28F2N6O4S2
Molecular Weight566.66 g/mol
Exact Mass566.16
IUPAC NameN-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@@H](CCN(C)C)c3c(F)ccc(NS(=O)(=O)C4CC4)c3F)s2)n1
InChIInChI=1S/C24H28F2N6O4S2/c1-4-36-20-13-27-11-18(29-20)19-12-28-24(37-19)23(33)30-16(9-10-32(2)3)21-15(25)7-8-17(22(21)26)31-38(34,35)14-5-6-14/h7-8,11-14,16,31H,4-6,9-10H2,1-3H3,(H,30,33)/t16-/m0/s1
InChIKeyYIURWKLWRNLHKA-INIZCTEOSA-N
XLogP3.60
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 163271044) is N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@@H](CCN(C)C)c3c(F)ccc(NS(=O)(=O)C4CC4)c3F)s2)n1.
What is the InChIKey of N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is YIURWKLWRNLHKA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28F2N6O4S2/c1-4-36-20-13-27-11-18(29-20)19-12-28-24(37-19)23(33)30-16(9-10-32(2)3)21-15(25)7-8-17(22(21)26)31-38(34,35)14-5-6-14/h7-8,11-14,16,31H,4-6,9-10H2,1-3H3,(H,30,33)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 163271044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).