3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

C33H36FN7O4S — CID 170674803

IUPAC3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESC[C@H]1CN(C(=O)c2cc(F)ccn2)CCN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1
InChIInChI=1S/C33H36FN7O4S/c1-19-17-40(32(44)26-14-23(34)7-8-35-26)9-10-41(19)24-11-21(12-24)31(43)39-33-38-25-6-5-20(13-29(25)46-33)22-15-36-30(37-16-22)18-45-28-4-2-3-27(28)42/h5-8,13-16,19,21,24,27-28,42H,2-4,9-12,17-18H2,1H3,(H,38,39,43)/t19-,21?,24?,27-,28-/m0/s1
InChIKeySQYSFXRUODUCAJ-IKNXEMGESA-N
MW645.76 g/mol
LogP4.28
Rot. Bonds8

About 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 170674803) has the molecular formula C33H36FN7O4S and a molecular weight of 645.76 g/mol. Its IUPAC name is 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID170674803
Molecular FormulaC33H36FN7O4S
Molecular Weight645.76 g/mol
Exact Mass645.25
IUPAC Name3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESC[C@H]1CN(C(=O)c2cc(F)ccn2)CCN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1
InChIInChI=1S/C33H36FN7O4S/c1-19-17-40(32(44)26-14-23(34)7-8-35-26)9-10-41(19)24-11-21(12-24)31(43)39-33-38-25-6-5-20(13-29(25)46-33)22-15-36-30(37-16-22)18-45-28-4-2-3-27(28)42/h5-8,13-16,19,21,24,27-28,42H,2-4,9-12,17-18H2,1H3,(H,38,39,43)/t19-,21?,24?,27-,28-/m0/s1
InChIKeySQYSFXRUODUCAJ-IKNXEMGESA-N
XLogP4.28
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.76
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide with MolForge

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Related Compounds

US20240025893, Example b-04-41
CID 170674729
US20240025893, Example b-07-01
CID 163232216
US20240025893, Example a-03-01
CID 163232252
US20240025893, Example b-02-01
CID 168868188
US20240025893, Example a-01-02
CID 170076692
US20240025893, Example a-01-03
CID 170076697
US20240025893, Example a-01-12
CID 170076761
US20240025893, Example b-01-02
CID 170076865
US20240025893, Example b-02-04
CID 170076909
US20240025893, Example b-02-11
CID 170076951
US20240025893, Example b-02-12
CID 170076956
US20240025893, Example b-02-23
CID 170077026

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 170674803) is 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is C[C@H]1CN(C(=O)c2cc(F)ccn2)CCN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1.
What is the InChIKey of 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is SQYSFXRUODUCAJ-IKNXEMGESA-N. The full InChI is InChI=1S/C33H36FN7O4S/c1-19-17-40(32(44)26-14-23(34)7-8-35-26)9-10-41(19)24-11-21(12-24)31(43)39-33-38-25-6-5-20(13-29(25)46-33)22-15-36-30(37-16-22)18-45-28-4-2-3-27(28)42/h5-8,13-16,19,21,24,27-28,42H,2-4,9-12,17-18H2,1H3,(H,38,39,43)/t19-,21?,24?,27-,28-/m0/s1.
What are the key properties of 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 645.76 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(4-fluoropyridine-2-carbonyl)-2-methylpiperazin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170674803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).