N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C31H34FN7O2S2 — CID 25032774

IUPACN-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)CN(C)C)CC4)c3F)s2)c1
InChIInChI=1S/C31H34FN7O2S2/c1-21-9-13-33-24(17-21)37-30-35-18-26(43-30)42-23-10-14-34-28(27(23)32)29(41)36-20-31(22-7-5-4-6-8-22)11-15-39(16-12-31)25(40)19-38(2)3/h4-10,13-14,17-18H,11-12,15-16,19-20H2,1-3H3,(H,36,41)(H,33,35,37)
InChIKeyIJGQWSPBTLBSEF-UHFFFAOYSA-N
MW619.79 g/mol
LogP5.13
Rot. Bonds10

About N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 25032774) has the molecular formula C31H34FN7O2S2 and a molecular weight of 619.79 g/mol. Its IUPAC name is N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID25032774
Molecular FormulaC31H34FN7O2S2
Molecular Weight619.79 g/mol
Exact Mass619.22
IUPAC NameN-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)CN(C)C)CC4)c3F)s2)c1
InChIInChI=1S/C31H34FN7O2S2/c1-21-9-13-33-24(17-21)37-30-35-18-26(43-30)42-23-10-14-34-28(27(23)32)29(41)36-20-31(22-7-5-4-6-8-22)11-15-39(16-12-31)25(40)19-38(2)3/h4-10,13-14,17-18H,11-12,15-16,19-20H2,1-3H3,(H,36,41)(H,33,35,37)
InChIKeyIJGQWSPBTLBSEF-UHFFFAOYSA-N
XLogP5.13
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 25032774) is N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)CN(C)C)CC4)c3F)s2)c1.
What is the InChIKey of N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is IJGQWSPBTLBSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O2S2/c1-21-9-13-33-24(17-21)37-30-35-18-26(43-30)42-23-10-14-34-28(27(23)32)29(41)36-20-31(22-7-5-4-6-8-22)11-15-39(16-12-31)25(40)19-38(2)3/h4-10,13-14,17-18H,11-12,15-16,19-20H2,1-3H3,(H,36,41)(H,33,35,37).
What are the key properties of N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 619.79 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(dimethylamino)acetyl]-4-phenylpiperidin-4-yl]methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 25032774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).